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	hartrees
Energy at 0K	-369.808469
Energy at 298.15K	-369.814901
HF Energy	-369.808469
Nuclear repulsion energy	58.506936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2446	2374	25.91
2	A₁	2434	2362	58.40
3	A₁	1086	1054	36.63
4	A₁	1000	970	186.28
5	A₁	501	487	0.46
6	A₂	226	220	0.00
7	E	2525	2450	133.15
7	E	2525	2450	133.16
8	E	2450	2377	8.76
8	E	2450	2377	8.77
9	E	1143	1109	6.71
9	E	1143	1109	6.71
10	E	1110	1077	2.84
10	E	1110	1077	2.84
11	E	828	803	3.24
11	E	828	803	3.24
12	E	369	358	0.25
12	E	369	358	0.25

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.405
P2	0.000	0.000	0.560
H3	0.000	-1.181	-1.687
H4	-1.023	0.591	-1.687
H5	1.023	0.591	-1.687
H6	0.000	1.255	1.229
H7	-1.087	-0.627	1.229
H8	1.087	-0.627	1.229

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9649	1.2147	1.2147	1.2147	2.9179	2.9179	2.9179
P2	1.9649		2.5386	2.5386	2.5386	1.4221	1.4221	1.4221
H3	1.2147	2.5386		2.0464	2.0464	3.8000	3.1611	3.1611
H4	1.2147	2.5386	2.0464		2.0464	3.1611	3.1611	3.8000
H5	1.2147	2.5386	2.0464	2.0464		3.1611	3.8000	3.1611
H6	2.9179	1.4221	3.8000	3.1611	3.1611		2.1732	2.1732
H7	2.9179	1.4221	3.1611	3.1611	3.8000	2.1732		2.1732
H8	2.9179	1.4221	3.1611	3.8000	3.1611	2.1732	2.1732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.083	B1	P2	H7	118.083
B1	P2	H8	118.083	P2	B1	H3	103.421
P2	B1	H4	103.421	P2	B1	H5	103.421
H3	B1	H4	114.783	H3	B1	H5	114.783
H4	B1	H5	114.783	H6	P2	H7	99.648
H6	P2	H8	99.648	H7	P2	H8	99.648

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

using model chemistry: B3LYPultrafine/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	-2.540
2	P	-0.513
3	H	0.766
4	H	0.766
5	H	0.766
6	H	0.251
7	H	0.251
8	H	0.251

	x	y	z	Total
	0.000	0.000	4.043	4.043
CHELPG
AIM
ESP

<r²>	52.122
(<r²>)^1/2	7.220

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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