return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

PBE1PBE/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 3903 3744   69 A   3675  
2 A 3241 3109   7 A   3102  
3 A 3169 3041   19 A   3022  
4 A 3149 3021   26 A   2995  
5 A 3022 2899   -35 A   2934  
6 A 2979 2858   -8 A   2866  
7 A 1738 1667   14 A   1654  
8 A 1505 1444   -9 A   1453  
9 A 1473 1414   -0 A   1414  
10 A 1421 1364   -20 A   1384  
11 A 1309 1255   -65 A   1320  
12 A 1284 1232   -61 A   1293  
13 A 1243 1193   2 A   1191  
14 A 1165 1118   -14 A   1132  
15 A 1101 1057   -53 A   1110  
16 A 1039 997   -41 A   1038  
17 A 970 931   -64 A   995  
18 A 955 916   -3 A   919  
19 A 924 886   1 A   885  
20 A 657 631   25 A   606  
21 A 452 433           
22 A 328 314   -63 A   377  
23 A 251 240   -37 A   277  
24 A 119 114   -74 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.