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

B3LYP/CEP-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 3793 3663   -12 A   3675  
2 A 3224 3114   12 A   3102  
3 A 3168 3059   37 A   3022  
4 A 3141 3033   38 A   2995  
5 A 3038 2933   -1 A   2934  
6 A 2986 2883   17 A   2866  
7 A 1722 1662   9 A   1654  
8 A 1505 1454   1 A   1453  
9 A 1465 1414   1 A   1414  
10 A 1410 1362   -22 A   1384  
11 A 1298 1254   -66 A   1320  
12 A 1277 1233   -60 A   1293  
13 A 1227 1185   -6 A   1191  
14 A 1156 1116   -15 A   1132  
15 A 1046 1010   -100 A   1110  
16 A 1034 999   -39 A   1038  
17 A 955 922   -73 A   995  
18 A 946 914   -5 A   919  
19 A 904 873   -12 A   885  
20 A 651 629   23 A   606  
21 A 437 422           
22 A 329 318   -60 A   377  
23 A 257 248   -29 A   277  
24 A 111 108   -80 A   188  
The calculated vibrational frequencies were scaled by 0.9657

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.