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	hartrees
Energy at 0K	-369.775044
Energy at 298.15K	-369.781569
HF Energy	-369.775044
Nuclear repulsion energy	59.287902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2465	2370	32.62
2	A₁	2456	2361	39.20
3	A₁	1089	1047	8.61
4	A₁	1013	974	185.31
5	A₁	548	527	4.49
6	A₂	240	230	0.00
7	E	2538	2440	111.62
7	E	2538	2440	111.63
8	E	2475	2380	7.20
8	E	2475	2380	7.21
9	E	1145	1101	5.54
9	E	1145	1101	5.54
10	E	1124	1081	2.51
10	E	1124	1081	2.51
11	E	830	798	4.13
11	E	830	798	4.13
12	E	386	371	0.05
12	E	386	371	0.05

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.377
P2	0.000	0.000	0.549
H3	0.000	-1.172	-1.664
H4	-1.015	0.586	-1.664
H5	1.015	0.586	-1.664
H6	0.000	1.244	1.214
H7	-1.077	-0.622	1.214
H8	1.077	-0.622	1.214

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9264	1.2070	1.2070	1.2070	2.8746	2.8746	2.8746
P2	1.9264		2.5046	2.5046	2.5046	1.4105	1.4105	1.4105
H3	1.2070	2.5046		2.0306	2.0306	3.7581	3.1223	3.1223
H4	1.2070	2.5046	2.0306		2.0306	3.1223	3.1223	3.7581
H5	1.2070	2.5046	2.0306	2.0306		3.1223	3.7581	3.1223
H6	2.8746	1.4105	3.7581	3.1223	3.1223		2.1545	2.1545
H7	2.8746	1.4105	3.1223	3.1223	3.7581	2.1545		2.1545
H8	2.8746	1.4105	3.1223	3.7581	3.1223	2.1545	2.1545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.133	B1	P2	H7	118.133
B1	P2	H8	118.133	P2	B1	H3	103.752
P2	B1	H4	103.752	P2	B1	H5	103.752
H3	B1	H4	114.534	H3	B1	H5	114.534
H4	B1	H5	114.534	H6	P2	H7	99.585
H6	P2	H8	99.585	H7	P2	H8	99.585

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.461
2	P	0.201
3	H	0.023
4	H	0.023
5	H	0.023
6	H	0.063
7	H	0.063
8	H	0.063

	x	y	z	Total
	0.000	0.000	4.028	4.028
CHELPG
AIM
ESP

<r²>	50.753
(<r²>)^1/2	7.124

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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