## III.G.7. (XIII.B.3.) (XIII.D.5.) |

# Compare vibrational frequencies for two calculations
for BH_{3}^{+} (boron trihydride cation)

### A =
HF/6-31G*

B =
MP2/6-31G*

scale factors=0.8985, 0.943
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/comp2vib3.asp, line 251

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_{1} |
2161 | 2543 | -381.7 | 0.850 | 1.024 | 1.011 | 0.014 | 1.014 | 48.61 | 10.79 | 37.82 | 4.506 | |||

2 | ?_{a} |
A_{1} |
1962 | 1018 | 943.4 | 1.927 | 1.107 | 1.209 | -0.102 | 0.915 | 734.03 | 0.01 | 734.02 | 78088.690 | |||

3 | ?_{a} |
A_{1} |
1544 | 967 | 576.9 | 1.597 | 1.009 | 1.035 | -0.027 | 0.974 | 265.11 | 40.97 | 224.14 | 6.470 | |||

4 | ?_{a} |
B_{1} |
771 | 926 | -155.3 | 0.832 | 1.252 | 1.211 | 0.041 | 1.034 | 2.96 | 13.32 | -10.36 | 0.222 | |||

5 |