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

MP2/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 3852 3669   -6 A   3675  
2 A 3296 3140   38 A   3102  
3 A 3213 3061   39 A   3022  
4 A 3189 3037   42 A   2995  
5 A 3072 2926   -8 A   2934  
6 A 3021 2878   12 A   2866  
7 A 1716 1635   -19 A   1654  
8 A 1513 1441   -12 A   1453  
9 A 1482 1412   -2 A   1414  
10 A 1426 1359   -25 A   1384  
11 A 1302 1240   -80 A   1320  
12 A 1283 1222   -71 A   1293  
13 A 1249 1190   -2 A   1191  
14 A 1168 1113   -19 A   1132  
15 A 1102 1050   -60 A   1110  
16 A 1024 975   -62 A   1038  
17 A 974 928   -67 A   995  
18 A 939 894   -25 A   919  
19 A 928 884   -1 A   885  
20 A 654 623   17 A   606  
21 A 445 424           
22 A 330 314   -63 A   377  
23 A 267 255   -22 A   277  
24 A 114 109   -79 A   188  
The calculated vibrational frequencies were scaled by 0.9525

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.