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	hartrees
Energy at 0K	-369.793755
Energy at 298.15K	-369.800243
HF Energy	-369.793755
Nuclear repulsion energy	58.895761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2472	2472	41.33
2	A₁	2454	2454	37.36
3	A₁	1082	1082	20.89
4	A₁	1000	1000	174.46
5	A₁	547	547	2.83
6	A₂	234	234	0.00
7	E	2546	2546	127.07
7	E	2546	2546	127.09
8	E	2487	2487	5.04
8	E	2487	2487	5.03
9	E	1138	1138	6.17
9	E	1138	1138	6.17
10	E	1118	1118	1.53
10	E	1118	1118	1.53
11	E	826	826	3.57
11	E	826	826	3.56
12	E	374	374	0.05
12	E	374	374	0.05

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.388
P2	0.000	0.000	0.553
H3	0.000	-1.181	-1.672
H4	-1.023	0.591	-1.672
H5	1.023	0.591	-1.672
H6	0.000	1.253	1.221
H7	-1.085	-0.627	1.221
H8	1.085	-0.627	1.221

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9403	1.2150	1.2150	1.2150	2.8934	2.8934	2.8934
P2	1.9403		2.5188	2.5188	2.5188	1.4198	1.4198	1.4198
H3	1.2150	2.5188		2.0460	2.0460	3.7804	3.1387	3.1387
H4	1.2150	2.5188	2.0460		2.0460	3.1387	3.1387	3.7804
H5	1.2150	2.5188	2.0460	2.0460		3.1387	3.7804	3.1387
H6	2.8934	1.4198	3.7804	3.1387	3.1387		2.1703	2.1703
H7	2.8934	1.4198	3.1387	3.1387	3.7804	2.1703		2.1703
H8	2.8934	1.4198	3.1387	3.7804	3.1387	2.1703	2.1703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.053	B1	P2	H7	118.053
B1	P2	H8	118.053	P2	B1	H3	103.536
P2	B1	H4	103.536	P2	B1	H5	103.536
H3	B1	H4	114.698	H3	B1	H5	114.698
H4	B1	H5	114.698	H6	P2	H7	99.685
H6	P2	H8	99.685	H7	P2	H8	99.685

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

using model chemistry: mPW1PW91/daug-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	-1.780
2	P	-1.064
3	H	0.497
4	H	0.497
5	H	0.497
6	H	0.451
7	H	0.451
8	H	0.451

	x	y	z	Total
	0.000	0.000	4.051	4.051
CHELPG
AIM
ESP

	x	y	z
x	6.431	0.000	0.000
y	0.000	6.432	-0.000
z	0.000	-0.000	8.731

<r²>	51.290
(<r²>)^1/2	7.162

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

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

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