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	hartrees
Energy at 0K	-369.809948
Energy at 298.15K	-369.816484
HF Energy	-369.809948
Nuclear repulsion energy	59.323052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2508	2508	33.66
2	A₁	2444	2444	39.39
3	A₁	1105	1105	14.39
4	A₁	1029	1029	185.91
5	A₁	536	536	2.68
6	A₂	235	235	0.00
7	E	2531	2531	130.28
7	E	2531	2531	130.40
8	E	2509	2509	6.54
8	E	2509	2509	6.63
9	E	1160	1160	7.02
9	E	1160	1160	7.06
10	E	1143	1143	1.62
10	E	1143	1143	1.60
11	E	842	842	3.87
11	E	842	842	3.88
12	E	392	392	0.15
12	E	392	392	0.15

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.379
P2	0.000	0.000	0.552
H3	0.000	-1.172	-1.666
H4	-1.015	0.586	-1.666
H5	1.015	0.586	-1.666
H6	0.000	1.242	1.206
H7	-1.075	-0.621	1.206
H8	1.075	-0.621	1.206

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9310	1.2070	1.2070	1.2070	2.8677	2.8677	2.8677
P2	1.9310		2.5086	2.5086	2.5086	1.4032	1.4032	1.4032
H3	1.2070	2.5086		2.0307	2.0307	3.7515	3.1156	3.1156
H4	1.2070	2.5086	2.0307		2.0307	3.1156	3.1156	3.7515
H5	1.2070	2.5086	2.0307	2.0307		3.1156	3.7515	3.1156
H6	2.8677	1.4032	3.7515	3.1156	3.1156		2.1503	2.1503
H7	2.8677	1.4032	3.1156	3.1156	3.7515	2.1503		2.1503
H8	2.8677	1.4032	3.1156	3.7515	3.1156	2.1503	2.1503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.778	B1	P2	H7	117.778
B1	P2	H8	117.778	P2	B1	H3	103.741
P2	B1	H4	103.741	P2	B1	H5	103.741
H3	B1	H4	114.542	H3	B1	H5	114.542
H4	B1	H5	114.542	H6	P2	H7	100.032
H6	P2	H8	100.032	H7	P2	H8	100.032

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-0.233
2	P	0.977
3	H	-0.151
4	H	-0.151
5	H	-0.151
6	H	-0.097
7	H	-0.097
8	H	-0.097

	x	y	z
x	6.319	0.000	0.000
y	0.000	6.320	-0.001
z	0.000	-0.001	8.502

<r²>	50.788
(<r²>)^1/2	7.127

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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