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Compare vibrational frequencies for two calculations for CH6N3+ (guanidinium)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 4.805 -0.165 -1.243 -1.243 0.446 0.446
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A1' A1'   3444 3430 14.3 1.004   1.052 1.052 0.000 1.000   0.00 0.00  
2 A1' A1'   1678 1641 37.2 1.023   1.135 1.137 -0.003 0.998   0.00 0.00  
3 A1' A1'   992 990 2.0 1.002   4.469 4.432 0.037 1.008   0.00 0.00  
4 A1" A1"   82 228i 310.9 -0.361   1.008 1.008 0.000 1.000   0.00 0.00  
5 A2' A2'   3532 3525 7.7 1.002   1.107 1.106 0.001 1.001   0.00 0.00  
6 A2' A2'   1016 985 31.4 1.032   1.180 1.182 -0.002 0.998   0.00 0.00  
7 A2" A2"   716 652 63.2 1.097   9.426 4.620 2.040   33.29 14.96 2.225
8 A2" A2"   465 372 93.0 1.250   1.144 1.309 0.874   1078.61 994.73 1.084
9 E' E'   3538 3529 8.6 1.002   1.109 1.108 0.002 1.001   223.86 211.42 1.059
10 E' E'   3538 3529 8.6 1.002   1.109 1.108 0.002 1.001   223.86 211.42 1.059
11 E' E'   3426 3412 14.4 1.004   1.047 1.047 0.000 1.000   239.52 271.71 0.882
12 E' E'   3426 3412 14.4 1.004   1.047 1.047 0.000 1.000   239.52 271.71 0.882
13 E' E'   1666 1664 1.4 1.001   1.894 3.137 0.604   530.01 513.15 1.033
14 E' E'   1666 1664 1.4 1.001   1.894 3.137 0.604   530.01 513.15 1.033
15 E' E'   1561 1547 14.3 1.009   1.777 1.330 1.336   56.33 0.27 207.872
16 E' E'   1561 1547 14.3 1.009   1.777 1.330 1.336   56.33 0.27 207.872
17 E' E'   1091 1075 15.9 1.015   1.556 1.515 0.041 1.027   7.08 1.43 4.964
18 E' E'   1091 1075 15.9 1.015   1.556 1.515 0.041 1.027   7.08 1.43 4.964
19 E' E'   494 485 8.9 1.018   2.280 2.272 0.008 1.003   0.03 0.00 54.200
20 E' E'   494 485 8.9 1.018   2.280 2.272 0.008 1.003   0.03 0.00 54.200
21 E" E"   539 532 7.5 1.014   1.053 1.044 0.009 1.009   0.00 0.00  
22 E" E"   539 532 7.5 1.014   1.053 1.044 0.009 1.009   0.00 0.00  
23 E" E"   318 205 112.4 1.547   1.248 1.263 -0.015 0.988   0.00 0.00  
24 E" E"   318 205 112.4 1.547   1.248 1.263 -0.015 0.988   0.00 0.00  
scaled by     0.8985 0.943

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.