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

B3PW91/3-21G*

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 3526 3383   -292 A   3675  
2 A 3243 3112   10 A   3102  
3 A 3188 3059   37 A   3022  
4 A 3157 3029   34 A   2995  
5 A 3015 2893   -41 A   2934  
6 A 2969 2849   -17 A   2866  
7 A 1728 1657   4 A   1654  
8 A 1564 1501   48 A   1453  
9 A 1505 1444   30 A   1414  
10 A 1453 1394   11 A   1384  
11 A 1341 1287   -33 A   1320  
12 A 1288 1236   -57 A   1293  
13 A 1249 1199   7 A   1191  
14 A 1161 1114   -18 A   1132  
15 A 1048 1005   -105 A   1110  
16 A 1033 991   -46 A   1038  
17 A 993 952   -43 A   995  
18 A 973 934   14 A   919  
19 A 919 882   -3 A   885  
20 A 638 612   7 A   606  
21 A 462 443           
22 A 311 298   -79 A   377  
23 A 282 271   -6 A   277  
24 A 104 100   -88 A   188  
The calculated vibrational frequencies were scaled by 0.9594

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.