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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

QCISD/3-21G*

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 1120 1076   -307 Ag   1383  
2 Ag 759 729   -78 Ag   807  
3 Ag 342 328   63 Ag   265  
4 Au 104 100   18 Au   82  
5 B1u 1034 994   -267 B1u   1261  
6 B1u 684 658   -98 B1u   755  
7 B2g 610 587   -70 B2g   657  
8 B2u 1324 1272   -484 B2u   1757  
9 B2u 219 211   -54 B2u   265  
10 B3g 1326 1274   -444 B3g   1718  
11 B3g 457 439   -41 B3g   480  
12 B3u 398 383   -42 B3u   425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9611

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.