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	hartrees
Energy at 0K	-369.586505
Energy at 298.15K	-369.592956
HF Energy	-369.586505
Nuclear repulsion energy	59.129253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2411	2394	23.57
2	A₁	2383	2367	50.01
3	A₁	1047	1040	2.06
4	A₁	978	971	171.75
5	A₁	557	554	6.93
6	A₂	240	238	0.00
7	E	2492	2475	89.57
7	E	2492	2475	89.57
8	E	2395	2378	13.02
8	E	2395	2378	13.03
9	E	1105	1097	4.23
9	E	1105	1097	4.23
10	E	1084	1076	1.96
10	E	1084	1076	1.96
11	E	802	796	4.41
11	E	802	796	4.41
12	E	372	369	0.01
12	E	372	369	0.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.376
P2	0.000	0.000	0.546
H3	0.000	-1.179	-1.664
H4	-1.021	0.589	-1.664
H5	1.021	0.589	-1.664
H6	0.000	1.250	1.225
H7	-1.082	-0.625	1.225
H8	1.082	-0.625	1.225

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9226	1.2135	1.2135	1.2135	2.8859	2.8859	2.8859
P2	1.9226		2.5052	2.5052	2.5052	1.4221	1.4221	1.4221
H3	1.2135	2.5052		2.0418	2.0418	3.7742	3.1345	3.1345
H4	1.2135	2.5052	2.0418		2.0418	3.1345	3.1345	3.7742
H5	1.2135	2.5052	2.0418	2.0418		3.1345	3.7742	3.1345
H6	2.8859	1.4221	3.7742	3.1345	3.1345		2.1646	2.1646
H7	2.8859	1.4221	3.1345	3.1345	3.7742	2.1646		2.1646
H8	2.8859	1.4221	3.1345	3.7742	3.1345	2.1646	2.1646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.502	B1	P2	H7	118.502
B1	P2	H8	118.502	P2	B1	H3	103.722
P2	B1	H4	103.722	P2	B1	H5	103.722
H3	B1	H4	114.557	H3	B1	H5	114.557
H4	B1	H5	114.557	H6	P2	H7	99.116
H6	P2	H8	99.116	H7	P2	H8	99.116

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

using model chemistry: PBEPBEultrafine/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	-0.418
2	P	0.201
3	H	0.015
4	H	0.015
5	H	0.015
6	H	0.057
7	H	0.057
8	H	0.057

	x	y	z	Total
	0.000	0.000	3.860	3.860
CHELPG
AIM
ESP

<r²>	50.952
(<r²>)^1/2	7.138

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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