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

PBEPBE/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 3184 3140   60 A   3080 A1
2 A 3097 3054   42 A   3012 A1
3 A 3086 3043   31 A   3012 A1
4 A 2953 2912   12 A   2900 A1
5 A 1683 1660   16 A   1644 A1
6 A 1471 1450   17 A   1433 A1
7 A 1446 1426   13 A   1413 A1
8 A 1311 1293   -2 A   1295 A1
9 A 1252 1234   -29 A   1263 A2
10 A 1081 1066   -54 A   1120 A1
11 A 1012 998   3 A   995 A2
12 A 934 921   3 A   918 A2
13 A 902 890   14 A   876 A1
14 A 670 661   99 A   562 A2
15 A 371 366   -55 A   421 A1
16 A 297 292   155 A   137 A2
17 A 86 85   -17 A   102 A1
18 A 3184 3140   60 B   3080 B1
19 A 3097 3054   42 B   3012 B1
20 A 3086 3043   31 B   3012 B1
21 A 3001 2960   -22 B   2982 B2
22 A 1667 1644   4 B   1640 B1
23 A 1444 1424   11 B   1413 B1
24 A 1316 1298   -16 B   1314 B1
25 A 1301 1283   3 B   1280 B1
26 A 1162 1146   86 B   1060 B1
27 A 1012 998   3 B   995 B1
28 A 964 951   -44 B   995 B2
29 A 933 920   -0 B   920 B2
30 A 897 884   124 B   760 B2
31 A 605 596   -125 B   721 B2
32 A 451 445   24 B   421 B1
33 A 99 98   -233 B   331 B2
The calculated vibrational frequencies were scaled by 0.9862

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.