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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 CH3CHN (methylmethaniminyl 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 |
A' |
A' |
|
2972 |
3059 |
-86.2 |
0.972 |
|
1.103 |
1.105 |
-0.002 |
0.998 |
|
17.10 |
4.07 |
4.196 |
| 2 |
A' |
A' |
|
2912 |
2946 |
-33.9 |
0.989 |
|
1.082 |
1.035 |
0.047 |
1.045 |
|
17.14 |
4.43 |
3.871 |
| 3 |
A' |
A' |
|
2885 |
2909 |
-24.2 |
0.992 |
|
1.037 |
1.085 |
-0.048 |
0.956 |
|
20.47 |
17.68 |
1.158 |
| 4 |
A' |
A' |
|
1506 |
2000 |
-494.5 |
0.753 |
|
2.471 |
10.520 |
-8.048
0.235 |
|
7.88 |
65.11 |
0.121 |
| 5 |
A' |
A' |
|
1446 |
1454 |
-7.7 |
0.995 |
|
1.311 |
1.045 |
0.266
1.255 |
|
2.31 |
12.21 |
0.189 |
| 6 |
A' |
A' |
|
1393 |
1368 |
25.1 |
1.018 |
|
1.256 |
1.242 |
0.013 |
1.011 |
|
2.53 |
5.84 |
0.433 |
| 7 |
A' |
A' |
|
1219 |
1237 |
-18.3 |
0.985 |
|
1.297 |
1.161 |
0.136
1.117 |
|
3.07 |
3.24 |
0.947 |
| 8 |
A' |
A' |
|
1050 |
1045 |
5.7 |
1.005 |
|
1.837 |
2.073 |
-0.236
0.886 |
|
13.14 |
11.60 |
1.133 |
| 9 |
A' |
A' |
|
876 |
904 |
-28.0 |
0.969 |
|
2.252 |
1.889 |
0.363
1.192 |
|
2.22 |
1.37 |
1.619 |
| 10 |
A' |
A' |
|
426 |
424 |
1.6 |
1.004 |
|
3.365 |
3.438 |
-0.073 |
0.979 |
|
20.31 |
21.78 |
0.932 |
| 11 |
A" |
A" |
|
2938 |
3029 |
-91.0 |
0.970 |
|
1.102 |
1.103 |
-0.001 |
0.999 |
|
22.74 |
5.97 |
3.807 |
| 12 |
A" |
A" |
|
1458 |
1455 |
2.7 |
1.002 |
|
1.046 |
1.046 |
-0.001 |
0.999 |
|
7.65 |
11.03 |
0.694 |
| 13 |
A" |
A" |
|
1045 |
1107 |
-61.8 |
0.944 |
|
1.515 |
1.666 |
-0.150
0.910 |
|
0.69 |
0.78 |
0.887 |
| 14 |
A" |
A" |
|
713 |
766 |
-53.0 |
0.931 |
|
1.220 |
1.153 |
0.066 |
1.057 |
|
8.61 |
8.08 |
1.066 |
| 15 |
A" |
A" |
|
160 |
189 |
-28.8 |
0.848 |
|
1.251 |
1.256 |
-0.004 |
0.997 |
|
2.15 |
2.07 |
1.040 |
| 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.