return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

CCSD/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 3256 3075   -5 A   3080 A1
2 A 3179 3002   -10 A   3012 A1
3 A 3167 2991   -21 A   3012 A1
4 A 3049 2880   -20 A   2900 A1
5 A 1749 1651   7 A   1644 A1
6 A 1532 1447   14 A   1433 A1
7 A 1487 1405   -8 A   1413 A1
8 A 1347 1272   -23 A   1295 A1
9 A 1293 1221   -42 A   1263 A2
10 A 1112 1050   -70 A   1120 A1
11 A 1027 970   -25 A   995 A2
12 A 936 884   -34 A   918 A2
13 A 935 883   7 A   876 A1
14 A 683 645   83 A   562 A2
15 A 378 357   -64 A   421 A1
16 A 303 286   149 A   137 A2
17 A 87 82   -20 A   102 A1
18 A 3256 3075   -5 B   3080 B1
19 A 3179 3001   -11 B   3012 B1
20 A 3167 2991   -21 B   3012 B1
21 A 3092 2919   -63 B   2982 B2
22 A 1740 1643   3 B   1640 B1
23 A 1494 1411   -2 B   1413 B1
24 A 1361 1285   -29 B   1314 B1
25 A 1336 1261   -19 B   1280 B1
26 A 1203 1136   76 B   1060 B1
27 A 1029 971   -24 B   995 B1
28 A 996 940   -55 B   995 B2
29 A 935 883   -37 B   920 B2
30 A 919 868   108 B   760 B2
31 A 612 578   -143 B   721 B2
32 A 458 433   12 B   421 B1
33 A 96 90   -241 B   331 B2
The calculated vibrational frequencies were scaled by 0.9443

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.