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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 HSO3 (HOSO2)
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 |
|
3584 |
3472 |
112.7 |
1.032 |
|
1.066 |
1.066 |
-0.000 |
1.000 |
|
161.12 |
130.42 |
1.235 |
| 2 |
A |
A |
|
1204 |
1368 |
-163.7 |
0.880 |
|
2.891 |
10.713 |
-7.822
0.270 |
|
215.44 |
480.84 |
0.448 |
| 3 |
A |
A |
|
1117 |
1098 |
19.1 |
1.017 |
|
1.810 |
1.237 |
0.573
1.463 |
|
44.10 |
131.38 |
0.336 |
| 4 |
A |
A |
|
822 |
1078 |
-255.2 |
0.763 |
|
16.579 |
11.978 |
4.600
1.384 |
|
241.57 |
62.86 |
3.843 |
| 5 |
A |
A |
|
680 |
734 |
-54.2 |
0.926 |
|
13.298 |
16.510 |
-3.211
0.805 |
|
52.87 |
169.03 |
0.313 |
| 6 |
A |
A |
|
447 |
511 |
-64.1 |
0.875 |
|
3.300 |
19.629 |
-16.330
0.168 |
|
73.86 |
44.94 |
1.643 |
| 7 |
A |
A |
|
435 |
396 |
39.1 |
1.099 |
|
5.741 |
2.497 |
3.244
2.299 |
|
122.19 |
61.48 |
1.988 |
| 8 |
A |
A |
|
326 |
390 |
-63.9 |
0.836 |
|
4.667 |
13.890 |
-9.223
0.336 |
|
15.04 |
16.04 |
0.938 |
| 9 |
A |
A |
|
271 |
272 |
-0.6 |
0.998 |
|
1.967 |
1.526 |
0.441
1.289 |
|
51.29 |
95.40 |
0.538 |
| 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.