Structures and Other Properties of Polyynes and their Isomers: Theoretical and Experimental Results - Polyynes: Synthesis, Properties, and Applications - page 374

TABLE 17.8
Fundamental Vibrational Frequencies of 3O3(t)

F1 F2 F3 F4 F5 F6 F7 F8 F9 Reference

3297.8 3186.9 1962.9 1475.5 1107.3 992.1 661.5 391.7 210.6 [46]

[0.2] [2.1] [1.0] [0.0] [5.7] [5.5] [50.4] [1.9] [0.4] -

3272.1 3170.5 1953.5 1484.6 1094.1 996.9 649.5 374.9 221.8 -

[0.4] [3.3] [0.6] [0.0] [5.6] [7.0] [61.2] [2.7] [0.4] -

3266 3072 1319 1220 1052 743 696 362 228 This work

[5.6]R [12]R [30]R [9.8]R [1.5]R [72]R [36]R [45]R [11]R -

TABLE 17.9
Fundamental Vibrational Frequencies of 3C1(s)

F1 F2 F3 F4 F5 F6 F7 F8 F9 Reference

- - - 1279 1063 - - 888 789 [44]

3457 3418 1759 1419 1191 1071 998 983 854 -

- - - 1279 1064 - - 887 788 [61]

- - - 1279 - - - - - -

[51] a - - - 1268 - - - 888 781

- - - {100} - - - {114} {77} -

[60] b - - - 1278 - - 895 883 783

- - - {100} - - {14} {35} {54} -

[49] c

3457 3418 1759 1419 1191 1071 998 983 854

3104 3070 1583 1272 1064 975 895 890 774 [53]

3104 3070 1583 1273 1064 976 895 890 774 [50]

[0.0] [0.0] [0.0] [56.4] [21.6] [0.0] [0.8] [16.0] [24.3] -

[51] a 3108 3074 1563 1267 1054 973 894 892 774

[0] [0] [0] [56] [22] [0] [3] [13] [25] -

[60] b

3307 3259 1635 1316 1089 998 914 914 800

[0.6] [0.7] [0.4] [48] [9] [0] [4] [19] [20] -

3182 3144 1612 1343 1177 983 948 912 784 [55]

[<1] [1] [1] [47] [6] [0] [4] [14] [19] -

3255 3218 1649 1311 1066 992 888 884 786 This work

[0.2]R [0.7]R [0]R [49]R [12]R [0]R [24]R [4.1]R [21]R -

a We report data for isomer labeled 3 in the reference only.
b We report data for isomer labeled 3a in the reference only.
c DZ þ P calculation only.