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	hartrees
Energy at 0K	-369.773514
Energy at 298.15K	-369.780041
HF Energy	-369.773514
Nuclear repulsion energy	59.464746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2469	2363	35.16
2	A₁	2453	2348	34.93
3	A₁	1089	1043	6.77
4	A₁	1015	972	181.56
5	A₁	557	533	5.65
6	A₂	243	233	0.00
7	E	2533	2425	113.10
7	E	2533	2425	113.11
8	E	2477	2371	4.83
8	E	2477	2371	4.84
9	E	1145	1096	5.89
9	E	1145	1096	5.89
10	E	1125	1077	2.00
10	E	1125	1077	1.99
11	E	830	795	4.86
11	E	830	795	4.86
12	E	384	368	0.04
12	E	384	368	0.04

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.371
P2	0.000	0.000	0.547
H3	0.000	-1.171	-1.659
H4	-1.014	0.586	-1.659
H5	1.014	0.586	-1.659
H6	0.000	1.241	1.211
H7	-1.075	-0.620	1.211
H8	1.075	-0.620	1.211

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9178	1.2063	1.2063	1.2063	2.8646	2.8646	2.8646
P2	1.9178		2.4974	2.4974	2.4974	1.4074	1.4074	1.4074
H3	1.2063	2.4974		2.0290	2.0290	3.7490	3.1135	3.1135
H4	1.2063	2.4974	2.0290		2.0290	3.1135	3.1135	3.7490
H5	1.2063	2.4974	2.0290	2.0290		3.1135	3.7490	3.1135
H6	2.8646	1.4074	3.7490	3.1135	3.1135		2.1494	2.1494
H7	2.8646	1.4074	3.1135	3.1135	3.7490	2.1494		2.1494
H8	2.8646	1.4074	3.1135	3.7490	3.1135	2.1494	2.1494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.152	B1	P2	H7	118.152
B1	P2	H8	118.152	P2	B1	H3	103.807
P2	B1	H4	103.807	P2	B1	H5	103.807
H3	B1	H4	114.492	H3	B1	H5	114.492
H4	B1	H5	114.492	H6	P2	H7	99.561
H6	P2	H8	99.561	H7	P2	H8	99.561

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.738
2	P	0.337
3	H	0.077
4	H	0.077
5	H	0.077
6	H	0.057
7	H	0.057
8	H	0.057

	x	y	z	Total
	0.000	0.000	3.936	3.936
CHELPG
AIM
ESP

<r²>	50.513
(<r²>)^1/2	7.107

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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