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Compare vibrational frequencies for two calculations for BH3+ (boron trihydride cation)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 -0.102

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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 A1   2161 2543 -381.7 0.850   1.024 1.011 0.014 1.014   48.61 10.79 4.506
2 ?a A1   1962 1018 943.4 1.927   1.107 1.209 0.915   734.03 0.01 78088.690
3 ?a A1   1544 967 576.9 1.597   1.009 1.035 -0.027 0.974   265.11 40.97 6.470
4 ?a B1   771 926 -155.3 0.832   1.252 1.211 0.041 1.034   2.96 13.32 0.222
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