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	hartrees
Energy at 0K	-369.844596
Energy at 298.15K	-369.851100
HF Energy	-369.844596
Nuclear repulsion energy	59.116732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2479	2393	35.05
2	A₁	2462	2377	39.49
3	A₁	1102	1064	13.74
4	A₁	1026	991	200.03
5	A₁	524	506	2.30
6	A₂	237	229	0.00
7	E	2538	2449	131.21
7	E	2538	2449	131.24
8	E	2487	2400	4.13
8	E	2487	2400	4.14
9	E	1166	1125	7.78
9	E	1166	1125	7.78
10	E	1140	1100	2.68
10	E	1140	1100	2.68
11	E	840	811	3.36
11	E	840	811	3.36
12	E	376	363	0.12
12	E	376	363	0.12

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.388
P2	0.000	0.000	0.554
H3	0.000	-1.173	-1.671
H4	-1.016	0.586	-1.671
H5	1.016	0.586	-1.671
H6	0.000	1.242	1.216
H7	-1.076	-0.621	1.216
H8	1.076	-0.621	1.216

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9413	1.2064	1.2064	1.2064	2.8849	2.8849	2.8849
P2	1.9413		2.5144	2.5144	2.5144	1.4078	1.4078	1.4078
H3	1.2064	2.5144		2.0313	2.0313	3.7635	3.1295	3.1295
H4	1.2064	2.5144	2.0313		2.0313	3.1295	3.1295	3.7635
H5	1.2064	2.5144	2.0313	2.0313		3.1295	3.7635	3.1295
H6	2.8849	1.4078	3.7635	3.1295	3.1295		2.1515	2.1515
H7	2.8849	1.4078	3.1295	3.1295	3.7635	2.1515		2.1515
H8	2.8849	1.4078	3.1295	3.7635	3.1295	2.1515	2.1515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.068	B1	P2	H7	118.068
B1	P2	H8	118.068	P2	B1	H3	103.557
P2	B1	H4	103.557	P2	B1	H5	103.557
H3	B1	H4	114.681	H3	B1	H5	114.681
H4	B1	H5	114.681	H6	P2	H7	99.666
H6	P2	H8	99.666	H7	P2	H8	99.666

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

using model chemistry: TPSSh/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	0.576
2	P	0.155
3	H	-0.230
4	H	-0.230
5	H	-0.230
6	H	-0.014
7	H	-0.014
8	H	-0.014

	x	y	z
x	6.332	0.000	0.000
y	0.000	6.332	-0.000
z	0.000	-0.000	8.690

<r²>	51.071
(<r²>)^1/2	7.146

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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