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	hartrees
Energy at 0K	-369.779084
Energy at 298.15K	-369.785621
HF Energy	-369.779084
Nuclear repulsion energy	59.112629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2513	2392	44.02
2	A₁	2480	2360	48.61
3	A₁	1099	1046	1.04
4	A₁	1031	981	211.31
5	A₁	541	515	2.71
6	A₂	247	235	0.00
7	E	2565	2441	148.00
7	E	2565	2441	148.01
8	E	2523	2401	5.71
8	E	2523	2401	5.71
9	E	1152	1097	8.26
9	E	1152	1097	8.26
10	E	1138	1083	1.90
10	E	1138	1083	1.90
11	E	846	805	1.97
11	E	846	805	1.97
12	E	389	370	0.60
12	E	389	370	0.60

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.385
P2	0.000	0.000	0.553
H3	0.000	-1.174	-1.674
H4	-1.017	0.587	-1.674
H5	1.017	0.587	-1.674
H6	0.000	1.243	1.215
H7	-1.076	-0.621	1.215
H8	1.076	-0.621	1.215

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9388	1.2091	1.2091	1.2091	2.8824	2.8824	2.8824
P2	1.9388		2.5179	2.5179	2.5179	1.4080	1.4080	1.4080
H3	1.2091	2.5179		2.0337	2.0337	3.7669	3.1324	3.1324
H4	1.2091	2.5179	2.0337		2.0337	3.1324	3.1324	3.7669
H5	1.2091	2.5179	2.0337	2.0337		3.1324	3.7669	3.1324
H6	2.8824	1.4080	3.7669	3.1324	3.1324		2.1524	2.1524
H7	2.8824	1.4080	3.1324	3.1324	3.7669	2.1524		2.1524
H8	2.8824	1.4080	3.1324	3.7669	3.1324	2.1524	2.1524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.042	B1	P2	H7	118.042
B1	P2	H8	118.042	P2	B1	H3	103.809
P2	B1	H4	103.809	P2	B1	H5	103.809
H3	B1	H4	114.491	H3	B1	H5	114.491
H4	B1	H5	114.491	H6	P2	H7	99.700
H6	P2	H8	99.700	H7	P2	H8	99.700

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.396
2	P	0.362
3	H	-0.015
4	H	-0.015
5	H	-0.015
6	H	0.026
7	H	0.026
8	H	0.026

	x	y	z
x	5.635	0.000	0.000
y	0.000	5.636	-0.000
z	0.000	-0.000	7.835

<r²>	51.219
(<r²>)^1/2	7.157

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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