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

MP2/aug-cc-pVDZ

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 3821 3665   -10 A   3675  
2 A 3282 3147   45 A   3102  
3 A 3204 3073   51 A   3022  
4 A 3176 3046   51 A   2995  
5 A 3088 2961   27 A   2934  
6 A 3033 2908   42 A   2866  
7 A 1694 1625   -29 A   1654  
8 A 1502 1440   -13 A   1453  
9 A 1464 1404   -10 A   1414  
10 A 1406 1349   -35 A   1384  
11 A 1304 1250   -70 A   1320  
12 A 1270 1218   -75 A   1293  
13 A 1231 1180   -11 A   1191  
14 A 1159 1112   -20 A   1132  
15 A 1048 1005   -105 A   1110  
16 A 1007 966   -72 A   1038  
17 A 964 925   -70 A   995  
18 A 948 909   -10 A   919  
19 A 922 885   -0 A   885  
20 A 654 627   21 A   606  
21 A 439 421           
22 A 335 321   -56 A   377  
23 A 261 251   -26 A   277  
24 A 112 107   -81 A   188  
The calculated vibrational frequencies were scaled by 0.959

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.