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Compare vibrational frequencies in CCCBDB for C3H6O (2-Propen-1-ol)

CCD/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 3876 3702   27 A   3675  
2 A 3241 3096   -6 A   3102  
3 A 3175 3033   11 A   3022  
4 A 3151 3009   14 A   2995  
5 A 3049 2912   -22 A   2934  
6 A 3005 2870   4 A   2866  
7 A 1742 1664   10 A   1654  
8 A 1553 1483   30 A   1453  
9 A 1513 1445   31 A   1414  
10 A 1455 1389   6 A   1384  
11 A 1328 1268   -52 A   1320  
12 A 1311 1252   -41 A   1293  
13 A 1278 1221   29 A   1191  
14 A 1186 1133   1 A   1132  
15 A 1120 1070   -40 A   1110  
16 A 1020 974   -64 A   1038  
17 A 986 941   -54 A   995  
18 A 936 894   -25 A   919  
19 A 930 888   3 A   885  
20 A 654 625   19 A   606  
21 A 454 434           
22 A 340 325   -52 A   377  
23 A 270 258   -19 A   277  
24 A 113 107   -81 A   188  
The calculated vibrational frequencies were scaled by 0.9551

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.