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	hartrees
Energy at 0K	-369.644350
Energy at 298.15K
HF Energy	-369.541500
Nuclear repulsion energy	59.192751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2499	2401	31.01
2	A₁	2478	2382	41.68
3	A₁	1113	1069	25.89
4	A₁	1033	993	198.33
5	A₁	523	503	1.39
6	A₂	238	229	0.00
7	E	2556	2457	133.47
7	E	2556	2457	133.49
8	E	2509	2411	3.27
8	E	2509	2411	3.27
9	E	1173	1127	7.92
9	E	1173	1127	7.93
10	E	1147	1102	3.13
10	E	1147	1102	3.13
11	E	848	815	3.68
11	E	848	815	3.68
12	E	388	373	0.44
12	E	388	373	0.44

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.388
P2	0.000	0.000	0.554
H3	0.000	-1.169	-1.669
H4	-1.013	0.585	-1.669
H5	1.013	0.585	-1.669
H6	0.000	1.242	1.211
H7	-1.075	-0.621	1.211
H8	1.075	-0.621	1.211

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9421	1.2029	1.2029	1.2029	2.8796	2.8796	2.8796
P2	1.9421		2.5126	2.5126	2.5126	1.4042	1.4042	1.4042
H3	1.2029	2.5126		2.0255	2.0255	3.7559	3.1227	3.1227
H4	1.2029	2.5126	2.0255		2.0255	3.1227	3.1227	3.7559
H5	1.2029	2.5126	2.0255	2.0255		3.1227	3.7559	3.1227
H6	2.8796	1.4042	3.7559	3.1227	3.1227		2.1503	2.1503
H7	2.8796	1.4042	3.1227	3.1227	3.7559	2.1503		2.1503
H8	2.8796	1.4042	3.1227	3.7559	3.1227	2.1503	2.1503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.857	B1	P2	H7	117.857
B1	P2	H8	117.857	P2	B1	H3	103.543
P2	B1	H4	103.543	P2	B1	H5	103.543
H3	B1	H4	114.692	H3	B1	H5	114.692
H4	B1	H5	114.692	H6	P2	H7	99.933
H6	P2	H8	99.933	H7	P2	H8	99.933

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

using model chemistry: B2PLYP/aug-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	0.645
2	P	0.120
3	H	-0.258
4	H	-0.258
5	H	-0.258
6	H	0.003
7	H	0.003
8	H	0.003

	x	y	z	Total
	0.000	0.000	4.076	4.076
CHELPG
AIM
ESP

	x	y	z
x	6.295	-0.000	-0.000
y	-0.000	6.295	0.000
z	-0.000	0.000	8.549

<r²>	51.212
(<r²>)^1/2	7.156

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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