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

B3PW91/6-311G*

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 3822 3680   5 A   3675  
2 A 3223 3103   1 A   3102  
3 A 3157 3040   18 A   3022  
4 A 3135 3018   23 A   2995  
5 A 3009 2897   -37 A   2934  
6 A 2967 2857   -9 A   2866  
7 A 1731 1666   13 A   1654  
8 A 1520 1463   10 A   1453  
9 A 1483 1427   14 A   1414  
10 A 1432 1379   -5 A   1384  
11 A 1316 1267   -53 A   1320  
12 A 1287 1239   -54 A   1293  
13 A 1251 1204   13 A   1191  
14 A 1166 1123   -9 A   1132  
15 A 1083 1042   -68 A   1110  
16 A 1033 995   -43 A   1038  
17 A 971 935   -60 A   995  
18 A 942 907   -13 A   919  
19 A 924 889   4 A   885  
20 A 651 627   21 A   606  
21 A 451 434           
22 A 328 316   -61 A   377  
23 A 267 257   -20 A   277  
24 A 118 114   -75 A   188  
The calculated vibrational frequencies were scaled by 0.9627

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.