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Computational Chemistry Comparison and Benchmark DataBase
Release 21 (August 2020) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Comparisons > Vibrations > Vibrations > 2 calculations
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Compare vibrational frequencies for two calculations
for S4N4 (Tetrasulfur tetranitride)
A =
HF/6-31G*
B =
MP2/6-31G*
scale factors=0.8985, 0.943
| |
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 |
|
740 |
597 |
143.3 |
1.240 |
|
15.807 |
14.471 |
1.336
1.092 |
|
0.00 |
0.00 |
|
| 2 |
A1 |
A1 |
|
581 |
507 |
73.9 |
1.146 |
|
26.009 |
31.823 |
-5.814
0.817 |
|
0.00 |
0.00 |
|
| 3 |
A1 |
A1 |
|
220 |
132 |
88.3 |
1.670 |
|
31.003 |
29.906 |
1.098
1.037 |
|
0.00 |
0.00 |
|
| 4 |
A2 |
A2 |
|
785 |
623 |
162.3 |
1.261 |
|
16.177 |
15.586 |
0.591
1.038 |
|
0.00 |
0.00 |
|
| 5 |
A2 |
A2 |
|
294 |
99 |
195.2 |
2.971 |
|
16.006 |
15.822 |
0.184
1.012 |
|
0.00 |
0.00 |
|
| 6 |
B1 |
B1 |
|
748 |
623 |
125.2 |
1.201 |
|
18.271 |
20.031 |
-1.760
0.912 |
|
0.00 |
0.00 |
|
| 7 |
B1 |
B1 |
|
366 |
264 |
101.4 |
1.384 |
|
20.851 |
18.951 |
1.901
1.100 |
|
0.00 |
0.00 |
|
| 8 |
B2 |
B2 |
|
986 |
892 |
94.0 |
1.105 |
|
15.747 |
15.821 |
-0.074 |
0.995 |
|
152.06 |
29.46 |
5.161 |
| 9 |
B2 |
B2 |
|
577 |
477 |
99.4 |
1.208 |
|
15.109 |
15.081 |
0.028 |
1.002 |
|
132.16 |
76.65 |
1.724 |
| 10 |
B2 |
B2 |
|
176 |
135 |
40.6 |
1.301 |
|
31.068 |
30.902 |
0.166
1.005 |
|
2.24 |
0.98 |
2.289 |
| 11 |
E |
E |
|
741 |
2018 |
-1276.7 |
0.367 |
|
18.134 |
16.335 |
1.799
1.110 |
|
98.67 |
18739.56 |
0.005 |
| 12 |
E |
E |
|
741 |
2018 |
-1276.7 |
0.367 |
|
18.134 |
16.335 |
1.799
1.110 |
|
98.67 |
18739.56 |
0.005 |
| 13 |
E |
E |
|
700 |
759 |
-59.2 |
0.922 |
|
14.745 |
19.248 |
-4.503
0.766 |
|
107.03 |
201.38 |
0.532 |
| 14 |
E |
E |
|
700 |
759 |
-59.2 |
0.922 |
|
14.745 |
19.248 |
-4.503
0.766 |
|
107.03 |
201.38 |
0.532 |
| 15 |
E |
E |
|
545 |
492 |
53.6 |
1.109 |
|
26.066 |
14.397 |
11.669
1.811 |
|
1.73 |
166.71 |
0.010 |
| 16 |
E |
E |
|
545 |
492 |
53.6 |
1.109 |
|
26.066 |
14.397 |
11.669
1.810 |
|
1.73 |
166.71 |
0.010 |
| 17 |
E |
E |
|
319 |
408 |
-88.8 |
0.782 |
|
16.512 |
25.355 |
-8.843
0.651 |
|
84.34 |
0.51 |
165.693 |
| 18 |
E |
E |
|
319 |
408 |
-88.8 |
0.782 |
|
16.512 |
25.355 |
-8.843
0.651 |
|
84.34 |
0.51 |
165.693 |
| 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.