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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

MP4/3-21G

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 3083 2990   31 A1   2959  
2 A1 3056 2964   34 A1   2930  
3 A1 1607 1558   85 A1   1473  
4 A1 1548 1501   40 A1   1461  
5 A1 1364 1323   -19 A1   1342  
6 A1 970 940   -194 A1   1134  
7 A1 820 795   -223 A1   1018  
8 A1 776 752   -156 A1   908  
9 A2 3104 3010   10 A2   3000  
10 A2 1272 1233   -50 A2   1283  
11 A2 1130 1096   -89 A2   1185  
12 A2 876 850   -136 A2   986  
13 B1 3145 3050   43 B1   3007  
14 B1 3102 3008   68 B1   2940  
15 B1 1210 1173   -52 B1   1225  
16 B1 1091 1058   -84 B1   1142  
17 B1 770 746   -90 B1   836  
18 B1 35 34   -56 B1   90  
19 B2 3049 2957   -9 B2   2966  
20 B2 1579 1532   24 B2   1508  
21 B2 1304 1264   -194 B2   1458  
22 B2 1286 1247   -116 B2   1363  
23 B2 944 916   -312 B2   1228  
24 B2 886 859   -77 B2   936  
The calculated vibrational frequencies were scaled by 0.9698

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.