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Compare vibrational frequencies in CCCBDB for C5H8 (Bicyclo[1.1.1]pentane)

M06-2X/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 A1' 3503 3503   527 A1'   2976  
2 A1' 3421 3421   534 A1'   2887  
3 A1' 1717 1717   207 A1'   1509  
4 A1' 1260 1260   154 A1'   1107  
5 A1' 1002 1002   104 A1'   898  
6 A1" 1116 1116    A1"     15
7 A2' 3558 3558    A2'     6
8 A2' 1041 1041    A2'     7
9 A2" 3494 3494   518 A2"   2976 16
10 A2" 1439 1439   219 A2"   1220 17
11 A2" 981 981   149 A2"   832 18
12 E' 3562 3562   586 E'   2976 8
13 E' 3424 3424   537 E'   2887 9
14 E' 1678 1678   222 E'   1456 10
15 E' 1419 1419   188 E'   1232 11
16 E' 1201 1201   103 E'   1098 12
17 E' 1018 1018   131 E'   886 13
18 E' 577 577   37 E'   540 14
19 E" 1330 1330    E"      
20 E" 1307 1307    E"      
21 E" 1125 1125   118 E"   1006  
22 E" 926 926   216 E"   711  
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.