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

M06-2X/TZVP

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 3913 3703   28 A   3675  
2 A 3258 3082   -20 A   3102  
3 A 3184 3013   -9 A   3022  
4 A 3165 2995   -0 A   2995  
5 A 3067 2902   -32 A   2934  
6 A 3029 2866   0 A   2866  
7 A 1755 1661   7 A   1654  
8 A 1522 1440   -13 A   1453  
9 A 1487 1407   -7 A   1414  
10 A 1434 1357   -27 A   1384  
11 A 1325 1254   -66 A   1320  
12 A 1297 1227   -66 A   1293  
13 A 1250 1183   -8 A   1191  
14 A 1174 1111   -21 A   1132  
15 A 1107 1048   -62 A   1110  
16 A 1056 999   -39 A   1038  
17 A 994 941   -54 A   995  
18 A 977 924   5 A   919  
19 A 935 885   -0 A   885  
20 A 674 638   32 A   606  
21 A 459 435           
22 A 350 331   -47 A   377  
23 A 298 282   5 A   277  
24 A 131 124   -64 A   188  
The calculated vibrational frequencies were scaled by 0.9462

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.