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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 CH2ClCH2OH2+ (2-chloroethanol, 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' |
|
3496 |
3371 |
124.8 |
1.037 |
|
1.043 |
1.043 |
0.000 |
1.000 |
|
314.01 |
244.82 |
1.283 |
| 2 |
A' |
A' |
|
3003 |
3018 |
-14.8 |
0.995 |
|
1.059 |
1.059 |
0.000 |
1.000 |
|
0.91 |
1.59 |
0.570 |
| 3 |
A' |
A' |
|
2949 |
2970 |
-21.5 |
0.993 |
|
1.058 |
1.058 |
0.000 |
1.000 |
|
9.40 |
5.07 |
1.853 |
| 4 |
A' |
A' |
|
1654 |
1624 |
30.3 |
1.019 |
|
1.091 |
1.081 |
0.011 |
1.010 |
|
156.18 |
126.24 |
1.237 |
| 5 |
A' |
A' |
|
1478 |
1467 |
11.7 |
1.008 |
|
1.115 |
1.106 |
0.008 |
1.008 |
|
2.13 |
3.74 |
0.570 |
| 6 |
A' |
A' |
|
1463 |
1456 |
6.8 |
1.005 |
|
1.102 |
1.103 |
-0.001 |
0.999 |
|
11.91 |
13.99 |
0.851 |
| 7 |
A' |
A' |
|
1367 |
1349 |
17.9 |
1.013 |
|
1.232 |
1.237 |
-0.005 |
0.996 |
|
4.62 |
6.66 |
0.694 |
| 8 |
A' |
A' |
|
1283 |
1269 |
14.1 |
1.011 |
|
1.179 |
1.182 |
-0.004 |
0.997 |
|
14.33 |
8.14 |
1.760 |
| 9 |
A' |
A' |
|
1026 |
1052 |
-25.7 |
0.976 |
|
3.632 |
3.646 |
-0.014 |
0.996 |
|
15.30 |
26.34 |
0.581 |
| 10 |
A' |
A' |
|
788 |
801 |
-12.6 |
0.984 |
|
5.368 |
5.045 |
0.323
1.064 |
|
7.01 |
6.69 |
1.048 |
| 11 |
A' |
A' |
|
669 |
744 |
-75.1 |
0.899 |
|
7.309 |
3.692 |
3.617
1.980 |
|
190.17 |
40.18 |
4.733 |
| 12 |
A' |
A' |
|
554 |
680 |
-125.9 |
0.815 |
|
1.298 |
1.561 |
-0.263
0.832 |
|
395.76 |
452.59 |
0.874 |
| 13 |
A' |
A' |
|
346 |
354 |
-7.8 |
0.978 |
|
4.579 |
4.970 |
-0.391
0.921 |
|
19.77 |
20.69 |
0.956 |
| 14 |
A' |
A' |
|
219 |
214 |
4.7 |
1.022 |
|
4.158 |
4.277 |
-0.119
0.972 |
|
0.53 |
0.43 |
1.232 |
| 15 |
A" |
A" |
|
3582 |
3466 |
116.4 |
1.034 |
|
1.092 |
1.089 |
0.003 |
1.003 |
|
394.87 |
312.39 |
1.264 |
| 16 |
A" |
A" |
|
3082 |
3102 |
-20.7 |
0.993 |
|
1.120 |
1.118 |
0.001 |
1.001 |
|
2.56 |
4.72 |
0.543 |
| 17 |
A" |
A" |
|
3007 |
3037 |
-29.6 |
0.990 |
|
1.114 |
1.113 |
0.001 |
1.001 |
|
0.59 |
0.02 |
26.161 |
| 18 |
A" |
A" |
|
1281 |
1273 |
8.0 |
1.006 |
|
1.074 |
1.075 |
-0.001 |
0.999 |
|
7.83 |
5.48 |
1.430 |
| 19 |
A" |
A" |
|
1249 |
1245 |
4.3 |
1.003 |
|
1.276 |
1.294 |
-0.018 |
0.986 |
|
0.57 |
0.05 |
10.587 |
| 20 |
A" |
A" |
|
1057 |
1062 |
-5.3 |
0.995 |
|
1.277 |
1.256 |
0.022 |
1.017 |
|
6.36 |
6.16 |
1.033 |
| 21 |
A" |
A" |
|
870 |
891 |
-21.7 |
0.976 |
|
1.093 |
1.087 |
0.006 |
1.005 |
|
4.51 |
0.84 |
5.398 |
| 22 |
A" |
A" |
|
757 |
763 |
-5.8 |
0.992 |
|
1.077 |
1.078 |
-0.001 |
0.999 |
|
5.19 |
5.21 |
0.995 |
| 23 |
A" |
A" |
|
195 |
215 |
-20.1 |
0.906 |
|
1.079 |
1.092 |
-0.013 |
0.988 |
|
48.77 |
66.69 |
0.731 |
| 24 |
A" |
A" |
|
114 |
126 |
-11.7 |
0.907 |
|
2.780 |
2.781 |
-0.001 |
1.000 |
|
0.75 |
1.13 |
0.661 |
| 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.