return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2=FULL/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3016 6 A1 3010  
2 A1 3004 2 A1 3002  
3 A1 1755 12 A1 1743  
4 A1 1425 -12 A1 1437  
5 A1 1382 -28 A1 1410  
6 A1 1024 -12 A1 1036  
7 A1 1002 -0 A1 1002  
8 A1 719 -4 A1 723  
9 A2 3087 36 A2 3051  
10 A2 1124 -20 A2 1144  
11 A2 921 -16 A2 937  
12 A2 593 -23 A2 616  
13 B1 3098 27 B1 3071  
14 B1 1056 -16 B1 1072  
15 B1 836 -53 B1 889  
16 B1 731 -17 B1 748  
17 B1 261 -99 B1 360  
18 B2 3108 22 B2 3086  
19 B2 3002 3 B2 2999  
20 B2 1392 39 B2 1353  
21 B2 1090 -84 B2 1174  
22 B2 1025 -100 B2 1125  
23 B2 874 82 B2 792  
24 B2 333 43 B2 290  
The calculated vibrational frequencies were scaled by 0.9486

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.