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

CCD/6-31+G**

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 3922 3696   21 A   3675  
2 A 3316 3124   22 A   3102  
3 A 3245 3057   35 A   3022  
4 A 3221 3035   40 A   2995  
5 A 3121 2941   7 A   2934  
6 A 3073 2895   29 A   2866  
7 A 1759 1658   4 A   1654  
8 A 1571 1480   27 A   1453  
9 A 1518 1431   17 A   1414  
10 A 1460 1376   -7 A   1384  
11 A 1344 1267   -53 A   1320  
12 A 1306 1230   -63 A   1293  
13 A 1259 1186   -5 A   1191  
14 A 1192 1123   -8 A   1132  
15 A 1099 1036   -74 A   1110  
16 A 1028 968   -69 A   1038  
17 A 991 934   -61 A   995  
18 A 949 894   -25 A   919  
19 A 944 889   4 A   885  
20 A 661 623   17 A   606  
21 A 449 423           
22 A 344 324   -53 A   377  
23 A 264 249   -28 A   277  
24 A 111 104   -84 A   188  
The calculated vibrational frequencies were scaled by 0.9423

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.