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	hartrees
Energy at 0K	-369.809858
Energy at 298.15K	-369.816381
HF Energy	-369.809858
Nuclear repulsion energy	59.635589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2489	2489	33.93
2	A₁	2470	2470	34.96
3	A₁	1091	1091	7.79
4	A₁	1016	1016	184.40
5	A₁	560	560	5.16
6	A₂	244	244	0.00
7	E	2550	2550	118.38
7	E	2550	2550	118.35
8	E	2497	2497	4.08
8	E	2497	2497	4.09
9	E	1151	1151	6.08
9	E	1151	1151	6.09
10	E	1131	1131	2.34
10	E	1131	1131	2.34
11	E	830	830	4.48
11	E	830	830	4.48
12	E	379	379	0.10
12	E	379	379	0.10

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.369
P2	0.000	0.000	0.545
H3	0.000	-1.169	-1.652
H4	-1.012	0.584	-1.652
H5	1.012	0.584	-1.652
H6	0.000	1.236	1.208
H7	-1.070	-0.618	1.208
H8	1.070	-0.618	1.208

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9137	1.2027	1.2027	1.2027	2.8580	2.8580	2.8580
P2	1.9137		2.4888	2.4888	2.4888	1.4026	1.4026	1.4026
H3	1.2027	2.4888		2.0245	2.0245	3.7370	3.1035	3.1035
H4	1.2027	2.4888	2.0245		2.0245	3.1035	3.1035	3.7370
H5	1.2027	2.4888	2.0245	2.0245		3.1035	3.7370	3.1035
H6	2.8580	1.4026	3.7370	3.1035	3.1035		2.1405	2.1405
H7	2.8580	1.4026	3.1035	3.1035	3.7370	2.1405		2.1405
H8	2.8580	1.4026	3.1035	3.7370	3.1035	2.1405	2.1405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.223	B1	P2	H7	118.223
B1	P2	H8	118.223	P2	B1	H3	103.638
P2	B1	H4	103.638	P2	B1	H5	103.638
H3	B1	H4	114.621	H3	B1	H5	114.621
H4	B1	H5	114.621	H6	P2	H7	99.471
H6	P2	H8	99.471	H7	P2	H8	99.471

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

using model chemistry: B1B95/6-311+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	-0.777
2	P	0.295
3	H	0.090
4	H	0.090
5	H	0.090
6	H	0.070
7	H	0.070
8	H	0.070

	x	y	z	Total
	0.000	0.000	3.901	3.901
CHELPG
AIM
ESP

	x	y	z
x	6.153	0.000	0.000
y	0.000	6.154	-0.000
z	0.000	-0.000	8.461

<r²>	50.320
(<r²>)^1/2	7.094

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

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

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