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Computational Chemistry Comparison and Benchmark DataBase
Release 18 (October 2016) 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 CH3OH+ (Methyl alcohol cation)
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' |
|
3367 |
3283 |
83.8 |
1.026 |
|
1.068 |
1.069 |
-0.001 |
0.999 |
|
343.02 |
284.36 |
1.206 |
| 2 |
A' |
A' |
|
3090 |
3122 |
-32.1 |
0.990 |
|
1.113 |
1.104 |
0.009 |
1.008 |
|
14.71 |
21.07 |
0.698 |
| 3 |
A' |
A' |
|
2906 |
2792 |
113.4 |
1.041 |
|
1.025 |
1.032 |
-0.007 |
0.993 |
|
12.43 |
161.86 |
0.077 |
| 4 |
A' |
A' |
|
1431 |
1436 |
-5.1 |
0.996 |
|
1.081 |
1.091 |
-0.010 |
0.991 |
|
6.12 |
7.77 |
0.787 |
| 5 |
A' |
A' |
|
1382 |
1284 |
97.8 |
1.076 |
|
1.070 |
1.103 |
-0.034 |
0.969 |
|
31.52 |
141.93 |
0.222 |
| 6 |
A' |
A' |
|
1206 |
1232 |
-26.4 |
0.979 |
|
1.304 |
1.361 |
-0.057 |
0.958 |
|
21.01 |
9.85 |
2.134 |
| 7 |
A' |
A' |
|
937 |
995 |
-58.1 |
0.942 |
|
1.119 |
1.104 |
0.015 |
1.013 |
|
143.36 |
70.17 |
2.043 |
| 8 |
A' |
A' |
|
670 |
716 |
-46.2 |
0.936 |
|
5.957 |
4.892 |
1.066
1.218 |
|
15.13 |
115.90 |
0.131 |
| 9 |
A" |
A" |
|
3000 |
2849 |
151.6 |
1.053 |
|
1.107 |
1.086 |
0.021 |
1.019 |
|
14.24 |
59.94 |
0.238 |
| 10 |
A" |
A" |
|
1423 |
1369 |
53.5 |
1.039 |
|
1.054 |
1.054 |
0.000 |
1.000 |
|
33.10 |
54.34 |
0.609 |
| 11 |
A" |
A" |
|
979 |
890 |
88.5 |
1.099 |
|
1.166 |
1.125 |
0.042 |
1.037 |
|
0.26 |
24.23 |
0.011 |
| 12 |
A" |
A" |
|
42i |
332i |
290.2 |
0.127 |
|
1.123 |
1.209 |
-0.085 |
0.929 |
|
138.79 |
45.30 |
3.064 |
| 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.