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	hartrees
Energy at 0K	-369.631946
Energy at 298.15K	-369.638477
HF Energy	-369.631946
Nuclear repulsion energy	59.368115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2475	2379	33.27
2	A₁	2460	2364	34.11
3	A₁	1086	1044	7.66
4	A₁	1011	971	177.94
5	A₁	562	540	5.60
6	A₂	243	233	0.00
7	E	2545	2446	107.24
7	E	2545	2446	107.24
8	E	2485	2388	6.01
8	E	2485	2388	6.02
9	E	1142	1098	5.30
9	E	1142	1098	5.30
10	E	1124	1080	2.21
10	E	1124	1080	2.21
11	E	830	798	4.32
11	E	830	798	4.32
12	E	384	369	0.04
12	E	384	369	0.04

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.373
P2	0.000	0.000	0.547
H3	0.000	-1.173	-1.660
H4	-1.016	0.587	-1.660
H5	1.016	0.587	-1.660
H6	0.000	1.245	1.211
H7	-1.078	-0.622	1.211
H8	1.078	-0.622	1.211

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9204	1.2080	1.2080	1.2080	2.8687	2.8687	2.8687
P2	1.9204		2.4998	2.4998	2.4998	1.4108	1.4108	1.4108
H3	1.2080	2.4998		2.0325	2.0325	3.7540	3.1162	3.1162
H4	1.2080	2.4998	2.0325		2.0325	3.1162	3.1162	3.7540
H5	1.2080	2.4998	2.0325	2.0325		3.1162	3.7540	3.1162
H6	2.8687	1.4108	3.7540	3.1162	3.1162		2.1559	2.1559
H7	2.8687	1.4108	3.1162	3.1162	3.7540	2.1559		2.1559
H8	2.8687	1.4108	3.1162	3.7540	3.1162	2.1559	2.1559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.081	B1	P2	H7	118.081
B1	P2	H8	118.081	P2	B1	H3	103.735
P2	B1	H4	103.735	P2	B1	H5	103.735
H3	B1	H4	114.547	H3	B1	H5	114.547
H4	B1	H5	114.547	H6	P2	H7	99.650
H6	P2	H8	99.650	H7	P2	H8	99.650

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

using model chemistry: PBE1PBE/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	-0.460
2	P	0.194
3	H	0.021
4	H	0.021
5	H	0.021
6	H	0.067
7	H	0.067
8	H	0.067

	x	y	z	Total
	0.000	0.000	4.044	4.044
CHELPG
AIM
ESP

<r²>	50.652
(<r²>)^1/2	7.117

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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