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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 NH3NH3 (Ammonia Dimer)
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 |
Ag |
|
3434 |
3438 |
-4.5 |
0.999 |
|
1.092 |
1.090 |
0.001 |
1.001 |
|
0.00 |
0.00 |
|
| 2 |
A |
Ag |
|
3311 |
3293 |
18.5 |
1.006 |
|
1.027 |
1.027 |
-0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 3 |
A |
Ag |
|
1667 |
1662 |
5.2 |
1.003 |
|
1.061 |
1.059 |
0.003 |
1.002 |
|
0.00 |
0.00 |
|
| 4 |
A |
Ag |
|
1121 |
1136 |
-15.7 |
0.986 |
|
1.165 |
1.157 |
0.008 |
1.007 |
|
0.00 |
0.00 |
|
| 5 |
A |
Ag |
|
399 |
466 |
-67.2 |
0.856 |
|
1.094 |
1.101 |
-0.007 |
0.993 |
|
0.00 |
0.00 |
|
| 6 |
A |
Ag |
|
114 |
145 |
-30.9 |
0.787 |
|
4.593 |
4.744 |
-0.151
0.968 |
|
0.00 |
0.00 |
|
| 7 |
A |
Au |
|
3431 |
3447 |
-15.8 |
0.995 |
|
1.090 |
1.089 |
0.001 |
1.001 |
|
0.80 |
1.55 |
0.517 |
| 8 |
A |
Au |
|
1678 |
1677 |
1.3 |
1.001 |
|
1.068 |
1.068 |
0.000 |
1.000 |
|
42.21 |
38.45 |
1.098 |
| 9 |
A |
Au |
|
212 |
248 |
-35.9 |
0.855 |
|
1.035 |
1.036 |
-0.000 |
1.000 |
|
139.57 |
132.33 |
1.055 |
| 10 |
A |
Au |
|
80 |
99 |
-18.8 |
0.810 |
|
1.014 |
1.015 |
-0.001 |
0.999 |
|
28.36 |
31.93 |
0.888 |
| 11 |
A |
Bg |
|
3431 |
3446 |
-15.9 |
0.995 |
|
1.091 |
1.089 |
0.001 |
1.001 |
|
0.00 |
0.00 |
|
| 12 |
A |
Bg |
|
1667 |
1663 |
3.8 |
1.002 |
|
1.064 |
1.062 |
0.002 |
1.002 |
|
0.00 |
0.00 |
|
| 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.