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Compare vibrational frequencies in CCCBDB for C6H12N2 (Triethylenediamine)

MP2/CEP-31G

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' 3059 2956   67 A1'   2889  
2 A1' 1528 1476   19 A1'   1457  
3 A1' 1360 1314   -38 A1'   1352  
4 A1' 946 914   -69 A1'   983  
5 A1' 760 734   -72 A1'   806  
6 A1' 580 560   -70 A1'   630  
7 A1" 3098 2994    A1"      
8 A1" 1264 1221    A1"      
9 A1" 879 850    A1"      
10 A1" 194i 187i    A1"      
11 A2' 3135 3029    A2'      
12 A2' 1173 1133    A2'      
13 A2' 810 783    A2'      
14 A2" 3046 2943   58 A2"   2885  
15 A2" 1511 1460   -7 A2"   1467  
16 A2" 1360 1315   -49 A2"   1364  
17 A2" 958 926   -76 A2"   1002  
18 A2" 688 665   -118 A2"   783  
19 E' 3143 3037    E'      
20 E' 3055 2952    E'      
21 E' 1519 1468   7 E'   1461  
22 E' 1339 1294   -30 E'   1324  
23 E' 1332 1287   -14 E'   1301  
24 E' 1053 1018   -43 E'   1061  
25 E' 880 850   -60 E'   910  
26 E' 825 797   -37 E'   834  
27 E' 401 387   -37 E'   424  
28 E" 3118 3013    E"      
29 E" 3045 2942    E"      
30 E" 1500 1449   3 E"   1446  
31 E" 1316 1272   -51 E"   1323  
32 E" 1256 1213   -98 E"   1311  
33 E" 1152 1114   -16 E"   1130  
34 E" 971 938   -44 E"   982  
35 E" 553 534   -43 E"   577  
36 E" 165 160   -162 E"   322  
The calculated vibrational frequencies were scaled by 0.9663

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.