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)

LSDA/6-31G(2df,p)

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 3174 3123   43 A   3080 A1
2 A 3086 3036   24 A   3012 A1
3 A 3076 3027   15 A   3012 A1
4 A 2944 2897   -3 A   2900 A1
5 A 1703 1676   32 A   1644 A1
6 A 1392 1370   -63 A   1433 A1
7 A 1369 1347   -66 A   1413 A1
8 A 1259 1239   -56 A   1295 A1
9 A 1210 1191   -72 A   1263 A2
10 A 1051 1034   -86 A   1120 A1
11 A 998 982   -13 A   995 A2
12 A 904 890   -28 A   918 A2
13 A 890 876   0 A   876 A1
14 A 675 665   103 A   562 A2
15 A 362 356   -65 A   421 A1
16 A 287 282   145 A   137 A2
17 A 86 84   -18 A   102 A1
18 A 3174 3123   43 B   3080 B1
19 A 3086 3036   24 B   3012 B1
20 A 3076 3026   14 B   3012 B1
21 A 2996 2948   -34 B   2982 B2
22 A 1687 1660   20 B   1640 B1
23 A 1381 1359   -54 B   1413 B1
24 A 1268 1248   -66 B   1314 B1
25 A 1234 1214   -66 B   1280 B1
26 A 1139 1121   61 B   1060 B1
27 A 1000 984   -11 B   995 B1
28 A 966 950   -45 B   995 B2
29 A 901 887   -33 B   920 B2
30 A 855 842   82 B   760 B2
31 A 604 594   -127 B   721 B2
32 A 441 434   13 B   421 B1
33 A 103 101   -230 B   331 B2
The calculated vibrational frequencies were scaled by 0.984

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.