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

MP2=FULL/3-21G*

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 3256 3087   7 A   3080 A1
2 A 3180 3015   3 A   3012 A1
3 A 3167 3002   -10 A   3012 A1
4 A 3059 2900   -0 A   2900 A1
5 A 1696 1608   -36 A   1644 A1
6 A 1562 1481   48 A   1433 A1
7 A 1534 1454   41 A   1413 A1
8 A 1374 1303   8 A   1295 A1
9 A 1315 1247   -16 A   1263 A2
10 A 1125 1067   -53 A   1120 A1
11 A 1047 993   -2 A   995 A2
12 A 964 914   -4 A   918 A2
13 A 929 881   5 A   876 A1
14 A 684 649   87 A   562 A2
15 A 382 362   -59 A   421 A1
16 A 313 296   159 A   137 A2
17 A 84 80   -22 A   102 A1
18 A 3256 3087   7 B   3080 B1
19 A 3180 3014   2 B   3012 B1
20 A 3167 3002   -10 B   3012 B1
21 A 3107 2946   -36 B   2982 B2
22 A 1682 1595   -45 B   1640 B1
23 A 1525 1445   32 B   1413 B1
24 A 1376 1305   -9 B   1314 B1
25 A 1362 1291   11 B   1280 B1
26 A 1201 1138   78 B   1060 B1
27 A 1048 993   -2 B   995 B1
28 A 966 915   -80 B   995 B2
29 A 962 912   -8 B   920 B2
30 A 925 877   117 B   760 B2
31 A 616 584   -137 B   721 B2
32 A 463 439   18 B   421 B1
33 A 88 83   -248 B   331 B2
The calculated vibrational frequencies were scaled by 0.948

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.