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

CCD/6-31G*

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 3790 3587   -88 A   3675  
2 A 3269 3094   -8 A   3102  
3 A 3203 3032   10 A   3022  
4 A 3183 3013   18 A   2995  
5 A 3065 2901   -33 A   2934  
6 A 3022 2861   -5 A   2866  
7 A 1764 1669   16 A   1654  
8 A 1574 1490   37 A   1453  
9 A 1520 1438   24 A   1414  
10 A 1466 1388   5 A   1384  
11 A 1342 1270   -50 A   1320  
12 A 1306 1236   -57 A   1293  
13 A 1276 1208   17 A   1191  
14 A 1192 1129   -3 A   1132  
15 A 1116 1056   -54 A   1110  
16 A 1030 975   -63 A   1038  
17 A 1001 948   -47 A   995  
18 A 949 898   -21 A   919  
19 A 943 893   8 A   885  
20 A 658 622   17 A   606  
21 A 455 431           
22 A 339 320   -57 A   377  
23 A 280 265   -13 A   277  
24 A 111 105   -83 A   188  
The calculated vibrational frequencies were scaled by 0.9465

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.