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	hartrees
Energy at 0K	-365.630022
Energy at 298.15K	-365.636592
HF Energy	-365.630022
Nuclear repulsion energy	59.364503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2903	2552	8.58
2	A₁	2860	2513	4.65
3	A₁	1357	1193	72.29
4	A₁	1187	1043	183.72
5	A₁	597	524	0.36
6	A₂	183	161	0.00
7	E	3079	2706	21.68
7	E	3079	2706	21.67
8	E	2915	2562	0.32
8	E	2915	2562	0.32
9	E	1437	1263	4.46
9	E	1437	1263	4.46
10	E	1314	1155	14.96
10	E	1314	1155	14.96
11	E	1020	897	0.51
11	E	1020	897	0.51
12	E	465	408	0.36
12	E	465	408	0.36

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.396
P2	0.000	0.000	0.558
H3	0.000	-1.132	-1.683
H4	-0.981	0.566	-1.683
H5	0.981	0.566	-1.683
H6	0.000	1.231	1.220
H7	-1.066	-0.615	1.220
H8	1.066	-0.615	1.220

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9545	1.1681	1.1681	1.1681	2.8911	2.8911	2.8911
P2	1.9545		2.5112	2.5112	2.5112	1.3971	1.3971	1.3971
H3	1.1681	2.5112		1.9613	1.9613	3.7431	3.1354	3.1354
H4	1.1681	2.5112	1.9613		1.9613	3.1354	3.1354	3.7431
H5	1.1681	2.5112	1.9613	1.9613		3.1354	3.7431	3.1354
H6	2.8911	1.3971	3.7431	3.1354	3.1354		2.1313	2.1313
H7	2.8911	1.3971	3.1354	3.1354	3.7431	2.1313		2.1313
H8	2.8911	1.3971	3.1354	3.7431	3.1354	2.1313	2.1313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.266	B1	P2	H7	118.266
B1	P2	H8	118.266	P2	B1	H3	104.218
P2	B1	H4	104.218	P2	B1	H5	104.218
H3	B1	H4	114.174	H3	B1	H5	114.174
H4	B1	H5	114.174	H6	P2	H7	99.417
H6	P2	H8	99.417	H7	P2	H8	99.417

All results from a given calculation for BH₃PH₃ (borane phosphine)

using model chemistry: mPW1PW91/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	B	-0.196
2	P	0.480
3	H	-0.082
4	H	-0.082
5	H	-0.082
6	H	-0.013
7	H	-0.013
8	H	-0.013

<r²>	49.794
(<r²>)^1/2	7.056

All results from a given calculation for BH3PH3 (borane phosphine)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for BH₃PH₃ (borane phosphine)