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)

CID/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 3328 3092   12 A   3080 A1
2 A 3253 3022   10 A   3012 A1
3 A 3237 3007   -5 A   3012 A1
4 A 3134 2912   12 A   2900 A1
5 A 1803 1675   31 A   1644 A1
6 A 1564 1453   20 A   1433 A1
7 A 1517 1409   -4 A   1413 A1
8 A 1379 1281   -14 A   1295 A1
9 A 1329 1235   -28 A   1263 A2
10 A 1138 1058   -62 A   1120 A1
11 A 1073 997   2 A   995 A2
12 A 989 919   1 A   918 A2
13 A 959 891   15 A   876 A1
14 A 711 661   99 A   562 A2
15 A 389 361   -60 A   421 A1
16 A 314 292   155 A   137 A2
17 A 92 85   -17 A   102 A1
18 A 3328 3092   12 B   3080 B1
19 A 3251 3021   9 B   3012 B1
20 A 3237 3007   -5 B   3012 B1
21 A 3178 2953   -29 B   2982 B2
22 A 1793 1666   26 B   1640 B1
23 A 1524 1416   3 B   1413 B1
24 A 1394 1295   -19 B   1314 B1
25 A 1368 1271   -9 B   1280 B1
26 A 1232 1144   84 B   1060 B1
27 A 1076 999   4 B   995 B1
28 A 1016 944   -51 B   995 B2
29 A 988 918   -2 B   920 B2
30 A 939 873   113 B   760 B2
31 A 639 594   -127 B   721 B2
32 A 471 437   16 B   421 B1
33 A 103 96   -235 B   331 B2
The calculated vibrational frequencies were scaled by 0.9291

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.