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

B3PW91/6-311G**

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 3223 3104   24 A   3080 A1
2 A 3144 3028   16 A   3012 A1
3 A 3132 3017   5 A   3012 A1
4 A 3020 2908   8 A   2900 A1
5 A 1720 1656   12 A   1644 A1
6 A 1467 1413   -20 A   1433 A1
7 A 1439 1386   -27 A   1413 A1
8 A 1315 1266   -29 A   1295 A1
9 A 1259 1212   -51 A   1263 A2
10 A 1084 1044   -76 A   1120 A1
11 A 1032 994   -1 A   995 A2
12 A 946 912   -6 A   918 A2
13 A 914 880   4 A   876 A1
14 A 683 658   96 A   562 A2
15 A 371 358   -63 A   421 A1
16 A 299 288   151 A   137 A2
17 A 89 85   -17 A   102 A1
18 A 3223 3104   24 B   3080 B1
19 A 3143 3027   15 B   3012 B1
20 A 3132 3017   5 B   3012 B1
21 A 3064 2951   -31 B   2982 B2
22 A 1704 1641   1 B   1640 B1
23 A 1443 1390   -23 B   1413 B1
24 A 1324 1275   -39 B   1314 B1
25 A 1296 1248   -32 B   1280 B1
26 A 1168 1125   65 B   1060 B1
27 A 1035 996   1 B   995 B1
28 A 972 936   -59 B   995 B2
29 A 945 910   -10 B   920 B2
30 A 892 859   99 B   760 B2
31 A 616 593   -128 B   721 B2
32 A 451 434   13 B   421 B1
33 A 104 100   -231 B   331 B2
The calculated vibrational frequencies were scaled by 0.9631

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.