|
Computational Chemistry Comparison and Benchmark DataBase
Release 18 (October 2016) 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 CH3CHOH+ (acetaldehyde, protonated)
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' |
|
3530 |
3365 |
164.7 |
1.049 |
|
1.069 |
1.069 |
0.000 |
1.000 |
|
395.12 |
346.42 |
1.141 |
| 2 |
A' |
A' |
|
3025 |
3069 |
-43.5 |
0.986 |
|
1.097 |
1.104 |
-0.006 |
0.994 |
|
2.00 |
17.43 |
0.114 |
| 3 |
A' |
A' |
|
3012 |
3033 |
-20.9 |
0.993 |
|
1.105 |
1.098 |
0.007 |
1.006 |
|
5.63 |
0.38 |
15.005 |
| 4 |
A' |
A' |
|
2869 |
2903 |
-33.3 |
0.989 |
|
1.039 |
1.040 |
-0.001 |
0.999 |
|
27.14 |
60.64 |
0.448 |
| 5 |
A' |
A' |
|
1630 |
1606 |
23.7 |
1.015 |
|
3.733 |
3.540 |
0.193
1.055 |
|
181.20 |
118.48 |
1.529 |
| 6 |
A' |
A' |
|
1412 |
1400 |
12.1 |
1.009 |
|
1.331 |
1.165 |
0.166
1.143 |
|
69.88 |
25.66 |
2.723 |
| 7 |
A' |
A' |
|
1409 |
1392 |
16.9 |
1.012 |
|
1.351 |
1.679 |
-0.328
0.805 |
|
49.51 |
59.18 |
0.837 |
| 8 |
A' |
A' |
|
1355 |
1330 |
25.2 |
1.019 |
|
1.209 |
1.222 |
-0.013 |
0.989 |
|
160.64 |
156.91 |
1.024 |
| 9 |
A' |
A' |
|
1252 |
1256 |
-3.4 |
0.997 |
|
1.216 |
1.251 |
-0.035 |
0.972 |
|
50.84 |
61.10 |
0.832 |
| 10 |
A' |
A' |
|
1069 |
1067 |
1.6 |
1.001 |
|
1.407 |
1.438 |
-0.031 |
0.978 |
|
49.67 |
64.10 |
0.775 |
| 11 |
A' |
A' |
|
870 |
900 |
-29.9 |
0.967 |
|
2.120 |
1.868 |
0.252
1.135 |
|
15.78 |
24.66 |
0.640 |
| 12 |
A' |
A' |
|
464 |
468 |
-3.2 |
0.993 |
|
2.490 |
2.454 |
0.036 |
1.015 |
|
16.04 |
15.62 |
1.027 |
| 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.