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)

PBEPBEultrafine/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 3170 3118   38 A   3080 A1
2 A 3089 3039   27 A   3012 A1
3 A 3080 3029   17 A   3012 A1
4 A 2954 2905   5 A   2900 A1
5 A 1686 1658   14 A   1644 A1
6 A 1449 1425   -8 A   1433 A1
7 A 1421 1397   -16 A   1413 A1
8 A 1290 1269   -26 A   1295 A1
9 A 1235 1215   -48 A   1263 A2
10 A 1060 1042   -78 A   1120 A1
11 A 1000 984   -11 A   995 A2
12 A 897 882   -36 A   918 A2
13 A 893 878   2 A   876 A1
14 A 663 652   90 A   562 A2
15 A 361 355   -66 A   421 A1
16 A 291 286   149 A   137 A2
17 A 85 84   -18 A   102 A1
18 B 3170 3118   38 B   3080 B1
19 B 3089 3038   26 B   3012 B1
20 B 3080 3029   17 B   3012 B1
21 B 2998 2949   -33 B   2982 B2
22 B 1671 1643   3 B   1640 B1
23 B 1423 1399   -14 B   1413 B1
24 B 1300 1278   -36 B   1314 B1
25 B 1269 1248   -32 B   1280 B1
26 B 1146 1127   67 B   1060 B1
27 B 1001 985   -10 B   995 B1
28 B 954 938   -57 B   995 B2
29 B 893 879   -41 B   920 B2
30 B 875 860   100 B   760 B2
31 B 595 585   -136 B   721 B2
32 B 440 433   12 B   421 B1
33 B 101 100   -231 B   331 B2
The calculated vibrational frequencies were scaled by 0.9835

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.