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

B2PLYP/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 3272 3106   26 A   3080 A1
2 A 3193 3030   18 A   3012 A1
3 A 3182 3021   9 A   3012 A1
4 A 3056 2901   1 A   2900 A1
5 A 1737 1649   5 A   1644 A1
6 A 1523 1446   13 A   1433 A1
7 A 1485 1410   -3 A   1413 A1
8 A 1343 1275   -20 A   1295 A1
9 A 1289 1223   -40 A   1263 A2
10 A 1105 1049   -71 A   1120 A1
11 A 1041 988   -7 A   995 A2
12 A 943 895   -23 A   918 A2
13 A 930 883   7 A   876 A1
14 A 685 651   89 A   562 A2
15 A 375 356   -65 A   421 A1
16 A 303 288   151 A   137 A2
17 A 89 85   -17 A   102 A1
18 B 3272 3106   26 B   3080 B1
19 B 3192 3030   18 B   3012 B1
20 B 3182 3021   9 B   3012 B1
21 B 3100 2942   -40 B   2982 B2
22 B 1725 1637   -3 B   1640 B1
23 B 1489 1413   0 B   1413 B1
24 B 1356 1287   -27 B   1314 B1
25 B 1331 1263   -17 B   1280 B1
26 B 1194 1134   74 B   1060 B1
27 B 1043 990   -5 B   995 B1
28 B 986 935   -60 B   995 B2
29 B 942 894   -26 B   920 B2
30 B 915 868   108 B   760 B2
31 B 617 586   -135 B   721 B2
32 B 458 435   14 B   421 B1
33 B 103 97   -234 B   331 B2
The calculated vibrational frequencies were scaled by 0.9492

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.