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	hartrees
Energy at 0K	-369.594488
Energy at 298.15K
HF Energy	-369.594488
Nuclear repulsion energy	59.262263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2406	2406	20.48
2	A₁	2383	2383	51.81
3	A₁	1046	1046	1.01
4	A₁	979	979	170.72
5	A₁	564	564	8.01
6	A₂	243	243	0.00
7	E	2486	2486	93.38
7	E	2486	2486	93.39
8	E	2394	2394	10.76
8	E	2394	2394	10.77
9	E	1103	1103	5.47
9	E	1103	1103	5.47
10	E	1083	1083	0.98
10	E	1083	1083	0.98
11	E	801	801	4.75
11	E	801	801	4.76
12	E	368	368	0.01
12	E	368	368	0.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.371
P2	0.000	0.000	0.544
H3	0.000	-1.179	-1.659
H4	-1.021	0.590	-1.659
H5	1.021	0.590	-1.659
H6	0.000	1.248	1.222
H7	-1.081	-0.624	1.222
H8	1.081	-0.624	1.222

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9153	1.2141	1.2141	1.2141	2.8776	2.8776	2.8776
P2	1.9153		2.4995	2.4995	2.4995	1.4201	1.4201	1.4201
H3	1.2141	2.4995		2.0426	2.0426	3.7675	3.1271	3.1271
H4	1.2141	2.4995	2.0426		2.0426	3.1271	3.1271	3.7675
H5	1.2141	2.4995	2.0426	2.0426		3.1271	3.7675	3.1271
H6	2.8776	1.4201	3.7675	3.1271	3.1271		2.1616	2.1616
H7	2.8776	1.4201	3.1271	3.1271	3.7675	2.1616		2.1616
H8	2.8776	1.4201	3.1271	3.7675	3.1271	2.1616	2.1616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.497	B1	P2	H7	118.497
B1	P2	H8	118.497	P2	B1	H3	103.748
P2	B1	H4	103.748	P2	B1	H5	103.748
H3	B1	H4	114.537	H3	B1	H5	114.537
H4	B1	H5	114.537	H6	P2	H7	99.122
H6	P2	H8	99.122	H7	P2	H8	99.122

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

using model chemistry: PBEPBE/aug-cc-pCVTZ

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	0.464
2	P	0.085
3	H	-0.202
4	H	-0.202
5	H	-0.202
6	H	0.018
7	H	0.018
8	H	0.018

	x	y	z	Total
	0.000	0.000	3.755	3.755
CHELPG
AIM
ESP

<r²>	50.784
(<r²>)^1/2	7.126

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

using model chemistry: PBEPBE/aug-cc-pCVTZ

States and conformations

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