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Compare vibrational frequencies in CCCBDB for CHOCHCHCH3 (2-Butenal)

B1B95/cc-pVDZ

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' 3194 3070   12 A'   3058  
2 A' 3163 3040   45 A'   2995  
3 A' 3137 3015   52 A'   2963  
4 A' 3047 2929   -9 A'   2938  
5 A' 2872 2760   -45 A'   2805  
6 A' 1823 1753   33 A'   1720  
7 A' 1736 1669   20 A'   1649  
8 A' 1449 1393   -62 A'   1455  
9 A' 1388 1334   -57 A'   1391  
10 A' 1382 1328   -47 A'   1375  
11 A' 1301 1250   -54 A'   1304  
12 A' 1247 1198   -55 A'   1253  
13 A' 1159 1114   -33 A'   1147  
14 A' 1114 1070   -4 A'   1074  
15 A' 933 897   -76 A'   973  
16 A' 539 518   -21 A'   539  
17 A' 451 434   -30 A'   464  
18 A' 192 184   -46 A'   230  
19 A" 3112 2992   12 A"   2980  
20 A" 1443 1387   -68 A"   1455  
21 A" 1054 1014   -28 A"   1042  
22 A" 1029 989   16 A"   973  
23 A" 1003 964   36 A"   928  
24 A" 793 762   -18 A"   780  
25 A" 304 292   -3 A"   295  
26 A" 207 199   26 A"   173  
27 A" 133 128   6 A"   122  
The calculated vibrational frequencies were scaled by 0.9612

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.