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

LSDA/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 3703 3643   -32 A   3675  
2 A 3151 3099   -3 A   3102  
3 A 3074 3024   2 A   3022  
4 A 3057 3007   12 A   2995  
5 A 2903 2856   -78 A   2934  
6 A 2869 2822   -44 A   2866  
7 A 1705 1677   23 A   1654  
8 A 1448 1425   -28 A   1453  
9 A 1424 1400   -13 A   1414  
10 A 1369 1346   -37 A   1384  
11 A 1260 1239   -81 A   1320  
12 A 1241 1221   -72 A   1293  
13 A 1198 1179   -12 A   1191  
14 A 1134 1115   -16 A   1132  
15 A 1093 1075   -35 A   1110  
16 A 990 974   -63 A   1038  
17 A 937 922   -73 A   995  
18 A 906 891   -28 A   919  
19 A 895 881   -4 A   885  
20 A 638 628   22 A   606  
21 A 449 442           
22 A 315 310   -67 A   377  
23 A 270 265   -12 A   277  
24 A 122 120   -68 A   188  
The calculated vibrational frequencies were scaled by 0.9837

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.