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Compare vibrational frequencies in CCCBDB for CH3NO3 (Methyl nitrate)

B1B95/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' 3477 3070   62 A'   3008  
2 A' 3286 2901   -40 A'   2941  
3 A' 1721 1519   -159 A'   1678  
4 A' 1648 1455   -13 A'   1468  
5 A' 1553 1371   -59 A'   1430  
6 A' 1304 1151   -136 A'   1287  
7 A' 1218 1076   -100 A'   1176  
8 A' 1125 993   -24 A'   1017  
9 A' 874 772   -82 A'   854  
10 A' 583 515   -142 A'   657  
11 A' 487 430   -148 A'   578  
12 A' 302 267   -73 A'   340  
13 A" 3447 3044   36 A"   3008  
14 A" 1623 1433   -22 A"   1455  
15 A" 1174 1037   -99 A"   1136  
16 A" 564 498   -260 A"   758  
17 A" 258 228    A"      
18 A" 131 116    A"      
The calculated vibrational frequencies were scaled by 0.883

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.