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Compare vibrational frequencies in CCCBDB for C5H8 (1,4-Pentadiene)

PBEPBE/cc-pVDZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A 3166 3148   68 A   3080 A1
2 A 3075 3057   45 A   3012 A1
3 A 3064 3047   35 A   3012 A1
4 A 2947 2929   29 A   2900 A1
5 A 1674 1664   20 A   1644 A1
6 A 1393 1385   -48 A   1433 A1
7 A 1372 1364   -49 A   1413 A1
8 A 1264 1257   -38 A   1295 A1
9 A 1211 1204   -59 A   1263 A2
10 A 1045 1039   -81 A   1120 A1
11 A 991 985   -10 A   995 A2
12 A 896 891   -27 A   918 A2
13 A 885 880   4 A   876 A1
14 A 663 659   97 A   562 A2
15 A 361 359   -62 A   421 A1
16 A 290 288   151 A   137 A2
17 A 87 87   -15 A   102 A1
18 A 3166 3148   68 B   3080 B1
19 A 3074 3057   45 B   3012 B1
20 A 3064 3047   35 B   3012 B1
21 A 2996 2979   -3 B   2982 B2
22 A 1658 1649   9 B   1640 B1
23 A 1380 1372   -41 B   1413 B1
24 A 1274 1267   -47 B   1314 B1
25 A 1239 1232   -48 B   1280 B1
26 A 1131 1124   64 B   1060 B1
27 A 992 987   -8 B   995 B1
28 A 951 945   -50 B   995 B2
29 A 894 889   -31 B   920 B2
30 A 860 855   95 B   760 B2
31 A 595 592   -129 B   721 B2
32 A 441 438   17 B   421 B1
33 A 103 103   -228 B   331 B2
The calculated vibrational frequencies were scaled by 0.9942

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.