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

HF/aug-cc-pVTZ

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 3355 3055   -25 A   3080 A1
2 A 3286 2991   -21 A   3012 A1
3 A 3272 2979   -33 A   3012 A1
4 A 3160 2877   -23 A   2900 A1
5 A 1842 1677   33 A   1644 A1
6 A 1600 1457   24 A   1433 A1
7 A 1567 1427   14 A   1413 A1
8 A 1425 1297   2 A   1295 A1
9 A 1365 1243   -20 A   1263 A2
10 A 1178 1073   -47 A   1120 A1
11 A 1122 1021   26 A   995 A2
12 A 1070 974   56 A   918 A2
13 A 979 892   16 A   876 A1
14 A 731 665   103 A   562 A2
15 A 401 365   -56 A   421 A1
16 A 321 292   155 A   137 A2
17 A 97 88   -14 A   102 A1
18 A 3355 3055   -25 B   3080 B1
19 A 3285 2991   -21 B   3012 B1
20 A 3272 2979   -33 B   3012 B1
21 A 3195 2908   -74 B   2982 B2
22 A 1831 1667   27 B   1640 B1
23 A 1575 1434   21 B   1413 B1
24 A 1440 1311   -3 B   1314 B1
25 A 1417 1290   10 B   1280 B1
26 A 1263 1150   90 B   1060 B1
27 A 1134 1032   37 B   995 B1
28 A 1069 973   -22 B   995 B2
29 A 1029 937   17 B   920 B2
30 A 970 883   123 B   760 B2
31 A 670 610   -111 B   721 B2
32 A 484 441   20 B   421 B1
33 A 111 101   -230 B   331 B2
The calculated vibrational frequencies were scaled by 0.9104

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.