|
Computational Chemistry Comparison and Benchmark DataBase
Release 21 (August 2020) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Comparisons > Vibrations > Vibrations > 2 calculations
|
Compare vibrational frequencies for two calculations
for CH3NH3 (methyl ammonium radical)
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 |
|
2925 |
2966 |
-41.0 |
0.986 |
|
1.031 |
1.030 |
0.001 |
1.001 |
|
35.05 |
29.16 |
1.202 |
| 2 |
A1 |
A1 |
|
2460 |
2433 |
26.5 |
1.011 |
|
1.047 |
1.042 |
0.005 |
1.005 |
|
46.76 |
59.52 |
0.786 |
| 3 |
A1 |
A1 |
|
1359 |
1296 |
63.3 |
1.049 |
|
1.173 |
1.154 |
0.018 |
1.016 |
|
44.69 |
100.76 |
0.444 |
| 4 |
A1 |
A1 |
|
1134 |
1095 |
38.9 |
1.036 |
|
1.553 |
1.643 |
-0.091 |
0.945 |
|
33.91 |
29.91 |
1.134 |
| 5 |
A1 |
A1 |
|
878 |
819 |
59.2 |
1.072 |
|
2.214 |
2.136 |
0.078 |
1.037 |
|
58.54 |
23.57 |
2.483 |
| 6 |
A2 |
A2 |
|
275 |
280 |
-5.2 |
0.981 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 7 |
E |
E |
|
3007 |
3071 |
-64.3 |
0.979 |
|
1.106 |
1.105 |
0.001 |
1.001 |
|
12.13 |
12.00 |
1.010 |
| 8 |
E |
E |
|
3007 |
3071 |
-64.3 |
0.979 |
|
1.106 |
1.105 |
0.001 |
1.001 |
|
12.13 |
12.00 |
1.010 |
| 9 |
E |
E |
|
1472 |
2085 |
-613.0 |
0.706 |
|
1.051 |
1.154 |
-0.103
0.911 |
|
9.11 |
1248.05 |
0.007 |
| 10 |
E |
E |
|
1472 |
2085 |
-613.0 |
0.706 |
|
1.051 |
1.154 |
-0.103
0.911 |
|
9.11 |
1248.05 |
0.007 |
| 11 |
E |
E |
|
1312 |
1456 |
-143.7 |
0.901 |
|
1.082 |
1.059 |
0.024 |
1.022 |
|
1154.38 |
6.78 |
170.327 |
| 12 |
E |
E |
|
1312 |
1456 |
-143.7 |
0.901 |
|
1.082 |
1.059 |
0.024 |
1.022 |
|
1154.38 |
6.78 |
170.327 |
| 13 |
E |
E |
|
1219 |
1186 |
33.3 |
1.028 |
|
1.376 |
1.144 |
0.232
1.203 |
|
60.29 |
3.69 |
16.326 |
| 14 |
E |
E |
|
1219 |
1186 |
33.3 |
1.028 |
|
1.376 |
1.144 |
0.232
1.203 |
|
60.29 |
3.69 |
16.326 |
| 15 |
E |
E |
|
862 |
1009 |
-146.6 |
0.855 |
|
1.061 |
1.156 |
-0.095 |
0.918 |
|
10.54 |
181.17 |
0.058 |
| 16 |
E |
E |
|
862 |
1009 |
-146.6 |
0.855 |
|
1.061 |
1.156 |
-0.095 |
0.918 |
|
10.54 |
181.17 |
0.058 |
| 17 |
E |
E |
|
1601i |
822 |
-2422.2 |
-1.948 |
|
1.056 |
1.060 |
-0.004 |
0.996 |
|
20713.01 |
18.60 |
1113.806 |
| 18 |
E |
E |
|
1601i |
822 |
-2422.2 |
-1.948 |
|
1.056 |
1.060 |
-0.004 |
0.996 |
|
20713.01 |
18.60 |
1113.807 |
| 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.