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Compare vibrational frequencies in CCCBDB for C2H4F2 (1,2-difluoroethane)

mPW1PW91/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 Ag 3275 2878   -96 Ag   2974  
2 Ag 1669 1467           
3 Ag 1555 1366           
4 Ag 1222 1074           
5 Ag 1064 936   -116 Ag   1052  
6 Ag 452 397   -60 Ag   457  
7 Au 3389 2978           
8 Au 1306 1148           
9 Au 838 737           
10 Au 78 68   -49 Au   117  
11 Bg 3372 2964           
12 Bg 1391 1222           
13 Bg 1199 1054           
14 Bu 3282 2885           
15 Bu 1683 1479           
16 Bu 1448 1272           
17 Bu 1235 1086           
18 Bu 280 246   -49 Bu   295  
The calculated vibrational frequencies were scaled by 0.8789

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.