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	hartrees
Energy at 0K	-369.614098
Energy at 298.15K	-369.620595
HF Energy	-369.614098
Nuclear repulsion energy	59.286976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2477	2373	24.01
2	A₁	2472	2368	43.59
3	A₁	1092	1046	6.70
4	A₁	1020	977	182.13
5	A₁	553	529	4.53
6	A₂	245	235	0.00
7	E	2563	2454	100.89
7	E	2563	2454	100.93
8	E	2488	2382	12.57
8	E	2488	2382	12.57
9	E	1148	1099	6.77
9	E	1148	1099	6.77
10	E	1128	1081	2.61
10	E	1128	1081	2.61
11	E	832	796	5.30
11	E	832	796	5.30
12	E	372	356	0.00
12	E	372	356	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.378
P2	0.000	0.000	0.548
H3	0.000	-1.176	-1.660
H4	-1.018	0.588	-1.660
H5	1.018	0.588	-1.660
H6	0.000	1.241	1.218
H7	-1.075	-0.621	1.218
H8	1.075	-0.621	1.218

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9256	1.2094	1.2094	1.2094	2.8777	2.8777	2.8777
P2	1.9256		2.5014	2.5014	2.5014	1.4110	1.4110	1.4110
H3	1.2094	2.5014		2.0369	2.0369	3.7588	3.1223	3.1223
H4	1.2094	2.5014	2.0369		2.0369	3.1223	3.1223	3.7588
H5	1.2094	2.5014	2.0369	2.0369		3.1223	3.7588	3.1223
H6	2.8777	1.4110	3.7588	3.1223	3.1223		2.1502	2.1502
H7	2.8777	1.4110	3.1223	3.1223	3.7588	2.1502		2.1502
H8	2.8777	1.4110	3.1223	3.7588	3.1223	2.1502	2.1502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.377	B1	P2	H7	118.377
B1	P2	H8	118.377	P2	B1	H3	103.491
P2	B1	H4	103.491	P2	B1	H5	103.491
H3	B1	H4	114.731	H3	B1	H5	114.731
H4	B1	H5	114.731	H6	P2	H7	99.276
H6	P2	H8	99.276	H7	P2	H8	99.276

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.196
2	P	-0.071
3	H	-0.030
4	H	-0.030
5	H	-0.030
6	H	0.119
7	H	0.119
8	H	0.119

	x	y	z
x	5.305	0.000	0.000
y	0.000	5.305	-0.000
z	0.000	-0.000	7.419

<r²>	50.417
(<r²>)^1/2	7.101

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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