Structures and Other Properties of Polyynes and their Isomers: Theoretical and Experimental Results - Polyynes: Synthesis, Properties, and Applications - page 367

TABLE 17.1
Relative SCF Energies, Zero Point Vibrational Energies (ZPVE), and Dipole
Moments of 2O1(s) and 2O2(s)

Data 2O1(s) 2O2(s) Reference

ESCF (kJ mol 1 )

0.00 184.1 [9]

ESCF (kJ mol 1 )

0.00 179.7 [10]

ESCF (kJ mol 1 ) 0.00 184.9 [8]

ESCF (kJ mol 1 )

0.00 183.7 2.1 [11]

ESCF (kJ mol 1 ) 0.00 180 [12]

ESCF (kJ mol 1 ) 0.00 194.1 23 [13,14]

ESCF (kJ mol 1 )

0.00 198.3 16.7 [15]

ESCF (kJ mol 1 ) 0.00 181 This work

ZPVE (kJ mol 1 )

69.53 62.01 This work

Dipole (debye) 0.00 2.30 [16]

Dipole (debye) 0.00 2.40 This work

Note: Fan and Pfeiffer [17] have reported calculated total energies for 2O1(s).

TABLE 17.2
Fundamental Vibrational Frequencies of 2O1(s)

F1 F2 F3 F4 F5 F6 F7 Reference

3372.83 3282.50 1973.98 730.29 730.29 612.88 612.88 [19]

3374 3289 1974 730 730 612 612 [20]

3325 3225 2009 788 788 709 709 [21]

3512 3409 2069 757 757 561 561 This work

[0]R [69]R [0]R [101]R [101]R [0]R [0]R -

We refer the reader to an excellent compilation [ 18 ] . In Table 17.2 we reprint

the observed fundamental frequencies of gaseous 2O1(s) from that work and
report our calculated values. Frequencies entered for the same reference
always represent replicate measurements of the same vibrational motion.
In this and all subsequent tables, frequency values are never bracketed and
are always given in units of cm 1 . Data printed in bold characters are
experimental results. IR intensities are in [ ]

are IR intensities in km mol 1 . Values in {} are relative intensities. Values in
(

], { }, or ( ) brackets. Values in [

) are in other units as explained in the notes of tables. Intensity values
followed by R mean that the vibrational mode is Raman active.