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

MP4/6-31G*

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 3248 3101   21 A   3080 A1
2 A 3165 3022   10 A   3012 A1
3 A 3153 3011   -1 A   3012 A1
4 A 3030 2893   -7 A   2900 A1
5 A 1712 1635   -9 A   1644 A1
6 A 1523 1454   21 A   1433 A1
7 A 1477 1410   -3 A   1413 A1
8 A 1333 1273   -22 A   1295 A1
9 A 1282 1224   -39 A   1263 A2
10 A 1100 1050   -70 A   1120 A1
11 A 1015 969   -26 A   995 A2
12 A 928 886   -32 A   918 A2
13 A 911 870   -6 A   876 A1
14 A 676 645   83 A   562 A2
15 A 373 356   -65 A   421 A1
16 A 300 286   149 A   137 A2
17 A 82 78   -24 A   102 A1
18 A 3248 3101   21 B   3080 B1
19 A 3165 3022   10 B   3012 B1
20 A 3153 3011   -1 B   3012 B1
21 A 3077 2938   -44 B   2982 B2
22 A 1704 1627   -13 B   1640 B1
23 A 1482 1415   2 B   1413 B1
24 A 1345 1284   -30 B   1314 B1
25 A 1322 1263   -17 B   1280 B1
26 A 1193 1139   79 B   1060 B1
27 A 1016 970   -25 B   995 B1
28 A 986 942   -53 B   995 B2
29 A 911 870   -50 B   920 B2
30 A 909 868   108 B   760 B2
31 A 604 577   -144 B   721 B2
32 A 454 433   12 B   421 B1
33 A 93 89   -242 B   331 B2
The calculated vibrational frequencies were scaled by 0.9548

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.