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	hartrees
Energy at 0K	-369.748194
Energy at 298.15K	-369.754661
HF Energy	-369.748194
Nuclear repulsion energy	58.799687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2453	2366	37.42
2	A₁	2445	2359	43.45
3	A₁	1076	1038	21.05
4	A₁	994	959	174.59
5	A₁	541	522	2.72
6	A₂	234	225	0.00
7	E	2536	2446	124.88
7	E	2536	2446	124.89
8	E	2469	2381	6.58
8	E	2469	2381	6.58
9	E	1132	1092	6.22
9	E	1132	1092	6.22
10	E	1111	1071	1.51
10	E	1111	1071	1.51
11	E	821	792	3.46
11	E	821	792	3.46
12	E	371	358	0.04
12	E	371	358	0.04

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.390
P2	0.000	0.000	0.554
H3	0.000	-1.183	-1.675
H4	-1.025	0.592	-1.675
H5	1.025	0.592	-1.675
H6	0.000	1.254	1.224
H7	-1.086	-0.627	1.224
H8	1.086	-0.627	1.224

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9435	1.2169	1.2169	1.2169	2.8989	2.8989	2.8989
P2	1.9435		2.5230	2.5230	2.5230	1.4221	1.4221	1.4221
H3	1.2169	2.5230		2.0491	2.0491	3.7871	3.1448	3.1448
H4	1.2169	2.5230	2.0491		2.0491	3.1448	3.1448	3.7871
H5	1.2169	2.5230	2.0491	2.0491		3.1448	3.7871	3.1448
H6	2.8989	1.4221	3.7871	3.1448	3.1448		2.1727	2.1727
H7	2.8989	1.4221	3.1448	3.1448	3.7871	2.1727		2.1727
H8	2.8989	1.4221	3.1448	3.7871	3.1448	2.1727	2.1727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.106	B1	P2	H7	118.106
B1	P2	H8	118.106	P2	B1	H3	103.541
P2	B1	H4	103.541	P2	B1	H5	103.541
H3	B1	H4	114.694	H3	B1	H5	114.694
H4	B1	H5	114.694	H6	P2	H7	99.619
H6	P2	H8	99.619	H7	P2	H8	99.619

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	-1.793
2	P	-0.898
3	H	0.539
4	H	0.539
5	H	0.539
6	H	0.359
7	H	0.359
8	H	0.359

	x	y	z	Total
	0.000	0.000	4.034	4.034
CHELPG
AIM
ESP

<r²>	51.413
(<r²>)^1/2	7.170

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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