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Compare vibrational frequencies in CCCBDB for CH2CHCH3 (Propene)

CISD/STO-3G

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' 3587 3587   497 A'   3090  
2 A' 3524 3524   511 A'   3013  
3 A' 3489 3489   498 A'   2991  
4 A' 3442 3442   488 A'   2954  
5 A' 3351 3351   480 A'   2871  
6 A' 1880 1880   230 A'   1650  
7 A' 1718 1718   248 A'   1470  
8 A' 1630 1630   210 A'   1420  
9 A' 1595 1595   217 A'   1378  
10 A' 1438 1438   141 A'   1297  
11 A' 1303 1303   132 A'   1171  
12 A' 1040 1040   77 A'   963  
13 A' 1009 1009   89 A'   920  
14 A' 440 440   12 A'   428  
15 A" 3500 3500   546 A"   2954  
16 A" 1712 1712   269 A"   1443  
17 A" 1185 1185   140 A"   1045  
18 A" 1123 1123   132 A"   991  
19 A" 1009 1009   97 A"   912  
20 A" 617 617   39 A"   578  
21 A" 168 168   -6 A"   174  
The calculated vibrational frequencies were scaled by 1

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.