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	hartrees
Energy at 0K	-369.802469
Energy at 298.15K	-369.808993
HF Energy	-369.802469
Nuclear repulsion energy	59.203582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2496	2496	32.23
2	A₁	2450	2450	40.82
3	A₁	1106	1106	20.62
4	A₁	1027	1027	182.94
5	A₁	531	531	2.09
6	A₂	235	235	0.00
7	E	2534	2534	136.93
7	E	2534	2534	136.91
8	E	2503	2503	0.01
8	E	2503	2503	0.01
9	E	1161	1161	6.67
9	E	1161	1161	6.68
10	E	1142	1142	2.12
10	E	1142	1142	2.16
11	E	842	842	3.62
11	E	842	842	3.61
12	E	393	393	0.17
12	E	393	393	0.17

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.384
P2	0.000	0.000	0.553
H3	0.000	-1.173	-1.669
H4	-1.016	0.586	-1.669
H5	1.016	0.586	-1.669
H6	0.000	1.243	1.209
H7	-1.077	-0.622	1.209
H8	1.077	-0.622	1.209

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9373	1.2068	1.2068	1.2068	2.8753	2.8753	2.8753
P2	1.9373		2.5127	2.5127	2.5127	1.4054	1.4054	1.4054
H3	1.2068	2.5127		2.0311	2.0311	3.7574	3.1215	3.1215
H4	1.2068	2.5127	2.0311		2.0311	3.1215	3.1215	3.7574
H5	1.2068	2.5127	2.0311	2.0311		3.1215	3.7574	3.1215
H6	2.8753	1.4054	3.7574	3.1215	3.1215		2.1534	2.1534
H7	2.8753	1.4054	3.1215	3.1215	3.7574	2.1534		2.1534
H8	2.8753	1.4054	3.1215	3.7574	3.1215	2.1534	2.1534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.796	B1	P2	H7	117.796
B1	P2	H8	117.796	P2	B1	H3	103.661
P2	B1	H4	103.661	P2	B1	H5	103.661
H3	B1	H4	114.603	H3	B1	H5	114.603
H4	B1	H5	114.603	H6	P2	H7	100.010
H6	P2	H8	100.010	H7	P2	H8	100.010

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

using model chemistry: wB97X-D/daug-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	1.082
2	P	-0.324
3	H	-0.291
4	H	-0.291
5	H	-0.291
6	H	0.039
7	H	0.039
8	H	0.039

	x	y	z
x	6.333	0.000	0.000
y	0.000	6.333	-0.000
z	0.000	-0.000	8.520

<r²>	50.963
(<r²>)^1/2	7.139

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

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

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