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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 H5O2+ (Dihydroxonium ion)
A =
HF/6-31G*
B =
MP2/6-31G*
scale factors=0.8985, 0.943
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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 |
|
3656 |
3582 |
74.1 |
1.021 |
|
1.089 |
1.086 |
0.002 |
1.002 |
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| 2 |
A |
A |
|
3574 |
3490 |
84.5 |
1.024 |
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1.045 |
1.045 |
0.000 |
1.000 |
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| 3 |
A |
A |
|
1657 |
1657 |
0.1 |
1.000 |
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1.085 |
1.074 |
0.011 |
1.010 |
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| 4 |
A |
A |
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1501 |
1523 |
-22.1 |
0.985 |
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1.059 |
1.063 |
-0.004 |
0.996 |
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| 5 |
A |
A |
|
567 |
569 |
-2.2 |
0.996 |
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4.808 |
4.273 |
0.536
1.125 |
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| 6 |
A |
A |
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467 |
533 |
-66.4 |
0.875 |
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1.159 |
1.196 |
-0.038 |
0.969 |
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| 7 |
A |
A |
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411 |
428 |
-17.2 |
0.960 |
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1.114 |
1.110 |
0.004 |
1.004 |
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| 8 |
A |
A |
|
157 |
147 |
9.2 |
1.062 |
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1.029 |
1.035 |
-0.006 |
0.994 |
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| 9 |
B |
B |
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3655 |
3581 |
74.0 |
1.021 |
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1.089 |
1.086 |
0.003 |
1.002 |
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| 10 |
B |
B |
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3563 |
3481 |
81.7 |
1.023 |
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1.042 |
1.042 |
0.000 |
1.000 |
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| 11 |
B |
B |
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1700 |
1702 |
-2.2 |
0.999 |
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1.091 |
1.088 |
0.002 |
1.002 |
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| 12 |
B |
B |
|
1395 |
1367 |
28.1 |
1.021 |
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1.062 |
1.067 |
-0.004 |
0.996 |
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| 13 |
B |
B |
|
536 |
835 |
-299.5 |
0.641 |
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1.200 |
1.075 |
0.125
1.117 |
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| 14 |
B |
B |
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464 |
519 |
-55.2 |
0.894 |
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1.046 |
1.096 |
-0.050 |
0.955 |
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| 15 |
B |
B |
|
631i |
336 |
-967.0 |
-1.880 |
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1.024 |
1.072 |
-0.048 |
0.955 |
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| scaled by |
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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.