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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

LSDA/cc-pV(T+d)Z

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 3058 3027   17 A1   3010  
2 A1 3043 3013   11 A1   3002  
3 A1 1835 1816   73 A1   1743  
4 A1 1410 1395   -42 A1   1437  
5 A1 1367 1353   -57 A1   1410  
6 A1 1079 1068   32 A1   1036  
7 A1 981 971   -31 A1   1002  
8 A1 760 752   29 A1   723  
9 A2 3118 3086   35 A2   3051  
10 A2 1121 1110   -34 A2   1144  
11 A2 918 909   -28 A2   937  
12 A2 592 586   -30 A2   616  
13 B1 3130 3098   27 B1   3071  
14 B1 1049 1039   -33 B1   1072  
15 B1 876 867   -22 B1   889  
16 B1 725 718   -30 B1   748  
17 B1 286 283   -77 B1   360  
18 B2 3144 3112   26 B2   3086  
19 B2 3043 3013   14 B2   2999  
20 B2 1368 1354   1 B2   1353  
21 B2 1113 1102   -72 B2   1174  
22 B2 1025 1014   -111 B2   1125  
23 B2 891 882   90 B2   792  
24 B2 348 345   55 B2   290  
The calculated vibrational frequencies were scaled by 0.9899

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.