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Compare vibrational frequencies in CCCBDB for CH3NO3 (Methyl nitrate)

B3LYP/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' 3450 3078   70 A'   3008  
2 A' 3260 2909   -32 A'   2941  
3 A' 1664 1485   -193 A'   1678  
4 A' 1640 1464   -4 A'   1468  
5 A' 1542 1376   -54 A'   1430  
6 A' 1268 1131   -156 A'   1287  
7 A' 1200 1071   -105 A'   1176  
8 A' 1100 982   -35 A'   1017  
9 A' 853 761   -93 A'   854  
10 A' 569 508   -149 A'   657  
11 A' 476 424   -154 A'   578  
12 A' 301 269   -71 A'   340  
13 A" 3418 3051   43 A"   3008  
14 A" 1613 1440   -15 A"   1455  
15 A" 1166 1041   -95 A"   1136  
16 A" 542 483   -275 A"   758  
17 A" 150 134    A"      
18 A" 117 104    A"      
The calculated vibrational frequencies were scaled by 0.8924

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.