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

MP2/6-31G(2df,p)

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 3307 3123   43 A   3080 A1
2 A 3219 3040   28 A   3012 A1
3 A 3205 3027   15 A   3012 A1
4 A 3088 2917   17 A   2900 A1
5 A 1709 1614   -30 A   1644 A1
6 A 1498 1415   -18 A   1433 A1
7 A 1462 1381   -32 A   1413 A1
8 A 1327 1254   -41 A   1295 A1
9 A 1274 1204   -59 A   1263 A2
10 A 1091 1030   -90 A   1120 A1
11 A 1047 989   -6 A   995 A2
12 A 951 898   -20 A   918 A2
13 A 928 876   0 A   876 A1
14 A 692 654   92 A   562 A2
15 A 370 349   -72 A   421 A1
16 A 301 285   148 A   137 A2
17 A 88 83   -19 A   102 A1
18 A 3307 3123   43 B   3080 B1
19 A 3218 3040   28 B   3012 B1
20 A 3206 3028   16 B   3012 B1
21 A 3147 2972   -10 B   2982 B2
22 A 1698 1604   -36 B   1640 B1
23 A 1467 1385   -28 B   1413 B1
24 A 1335 1261   -53 B   1314 B1
25 A 1306 1234   -46 B   1280 B1
26 A 1186 1120   60 B   1060 B1
27 A 1050 992   -3 B   995 B1
28 A 988 933   -62 B   995 B2
29 A 950 898   -22 B   920 B2
30 A 901 851   91 B   760 B2
31 A 622 587   -134 B   721 B2
32 A 453 428   7 B   421 B1
33 A 103 97   -234 B   331 B2
The calculated vibrational frequencies were scaled by 0.9445

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.