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	hartrees
Energy at 0K	-369.805436
Energy at 298.15K
HF Energy	-369.805436
Nuclear repulsion energy	59.372855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2488	2488	28.35
2	A₁	2460	2460	44.47
3	A₁	1106	1106	9.68
4	A₁	1031	1031	196.37
5	A₁	539	539	3.15
6	A₂	242	242	0.00
7	E	2546	2546	124.64
7	E	2546	2546	124.93
8	E	2496	2496	4.38
8	E	2496	2496	4.35
9	E	1162	1162	6.41
9	E	1162	1162	6.43
10	E	1144	1144	2.52
10	E	1144	1144	2.52
11	E	842	842	4.04
11	E	842	842	4.02
12	E	388	388	0.22
12	E	388	388	0.22

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.377
P2	0.000	0.000	0.551
H3	0.000	-1.172	-1.665
H4	-1.015	0.586	-1.665
H5	1.015	0.586	-1.665
H6	0.000	1.241	1.206
H7	-1.074	-0.620	1.206
H8	1.074	-0.620	1.206

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9275	1.2069	1.2069	1.2069	2.8654	2.8654	2.8654
P2	1.9275		2.5066	2.5066	2.5066	1.4031	1.4031	1.4031
H3	1.2069	2.5066		2.0300	2.0300	3.7502	3.1148	3.1148
H4	1.2069	2.5066	2.0300		2.0300	3.1148	3.1148	3.7502
H5	1.2069	2.5066	2.0300	2.0300		3.1148	3.7502	3.1148
H6	2.8654	1.4031	3.7502	3.1148	3.1148		2.1488	2.1488
H7	2.8654	1.4031	3.1148	3.1148	3.7502	2.1488		2.1488
H8	2.8654	1.4031	3.1148	3.7502	3.1148	2.1488	2.1488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.847	B1	P2	H7	117.847
B1	P2	H8	117.847	P2	B1	H3	103.814
P2	B1	H4	103.814	P2	B1	H5	103.814
H3	B1	H4	114.486	H3	B1	H5	114.486
H4	B1	H5	114.486	H6	P2	H7	99.945
H6	P2	H8	99.945	H7	P2	H8	99.945

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

using model chemistry: wB97X-D/cc-pV(T+d)Z

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	-0.479
2	P	0.223
3	H	0.028
4	H	0.028
5	H	0.028
6	H	0.057
7	H	0.057
8	H	0.057

	x	y	z	Total
	0.000	0.000	4.139	4.139
CHELPG
AIM
ESP

	x	y	z
x	5.989	0.000	0.000
y	0.000	5.991	-0.000
z	0.000	-0.000	8.028

<r²>	50.732
(<r²>)^1/2	7.123

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

using model chemistry: wB97X-D/cc-pV(T+d)Z

States and conformations

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