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

QCISD/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 3197 3080   0 A   3080 A1
2 A 3119 3006   -6 A   3012 A1
3 A 3104 2991   -21 A   3012 A1
4 A 2977 2869   -31 A   2900 A1
5 A 1700 1638   -6 A   1644 A1
6 A 1530 1475   42 A   1433 A1
7 A 1495 1440   27 A   1413 A1
8 A 1348 1299   4 A   1295 A1
9 A 1286 1239   -24 A   1263 A2
10 A 1108 1068   -52 A   1120 A1
11 A 1010 974   -21 A   995 A2
12 A 937 903   -15 A   918 A2
13 A 918 885   9 A   876 A1
14 A 668 644   82 A   562 A2
15 A 378 364   -57 A   421 A1
16 A 297 286   149 A   137 A2
17 A 83 80   -22 A   102 A1
18 A 3197 3080   0 B   3080 B1
19 A 3118 3005   -7 B   3012 B1
20 A 3105 2992   -20 B   3012 B1
21 A 3018 2908   -74 B   2982 B2
22 A 1689 1628   -12 B   1640 B1
23 A 1494 1439   26 B   1413 B1
24 A 1356 1307   -7 B   1314 B1
25 A 1347 1298   18 B   1280 B1
26 A 1192 1148   88 B   1060 B1
27 A 1011 974   -21 B   995 B1
28 A 977 942   -53 B   995 B2
29 A 937 903   -17 B   920 B2
30 A 920 887   127 B   760 B2
31 A 601 579   -142 B   721 B2
32 A 453 436   15 B   421 B1
33 A 83 80   -251 B   331 B2
The calculated vibrational frequencies were scaled by 0.9636

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.