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

LSDA/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 3180 3120   40 A   3080 A1
2 A 3092 3034   22 A   3012 A1
3 A 3083 3026   14 A   3012 A1
4 A 2953 2897   -3 A   2900 A1
5 A 1716 1684   40 A   1644 A1
6 A 1425 1399   -34 A   1433 A1
7 A 1397 1371   -42 A   1413 A1
8 A 1272 1248   -47 A   1295 A1
9 A 1228 1205   -58 A   1263 A2
10 A 1064 1044   -76 A   1120 A1
11 A 996 977   -18 A   995 A2
12 A 903 886   -32 A   918 A2
13 A 893 876   0 A   876 A1
14 A 672 660   98 A   562 A2
15 A 365 358   -63 A   421 A1
16 A 290 285   148 A   137 A2
17 A 87 85   -17 A   102 A1
18 A 3179 3120   40 B   3080 B1
19 A 3091 3034   22 B   3012 B1
20 A 3083 3025   13 B   3012 B1
21 A 3002 2946   -36 B   2982 B2
22 A 1702 1670   30 B   1640 B1
23 A 1406 1379   -34 B   1413 B1
24 A 1286 1262   -52 B   1314 B1
25 A 1253 1230   -50 B   1280 B1
26 A 1152 1130   70 B   1060 B1
27 A 996 978   -17 B   995 B1
28 A 971 953   -42 B   995 B2
29 A 894 878   -42 B   920 B2
30 A 867 851   91 B   760 B2
31 A 602 590   -131 B   721 B2
32 A 446 438   17 B   421 B1
33 A 104 102   -229 B   331 B2
The calculated vibrational frequencies were scaled by 0.9813

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.