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	hartrees
Energy at 0K	-368.902726
Energy at 298.15K	-368.909324
HF Energy	-368.902726
Nuclear repulsion energy	58.647533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2611	2373	28.27
2	A₁	2511	2281	70.67
3	A₁	1205	1095	54.38
4	A₁	1112	1010	244.12
5	A₁	460	418	1.38
6	A₂	230	209	0.00
7	E	2618	2378	66.38
7	E	2618	2378	66.38
8	E	2564	2329	155.60
8	E	2564	2329	155.60
9	E	1255	1140	13.12
9	E	1255	1140	13.12
10	E	1229	1117	5.24
10	E	1229	1117	5.24
11	E	908	825	2.94
11	E	908	825	2.94
12	E	409	372	1.99
12	E	409	372	1.99

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.417
P2	0.000	0.000	0.571
H3	0.000	-1.172	-1.699
H4	-1.015	0.586	-1.699
H5	1.015	0.586	-1.699
H6	0.000	1.240	1.206
H7	-1.074	-0.620	1.206
H8	1.074	-0.620	1.206

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9885	1.2052	1.2052	1.2052	2.9018	2.9018	2.9018
P2	1.9885		2.5549	2.5549	2.5549	1.3929	1.3929	1.3929
H3	1.2052	2.5549		2.0296	2.0296	3.7758	3.1462	3.1462
H4	1.2052	2.5549	2.0296		2.0296	3.1462	3.1462	3.7758
H5	1.2052	2.5549	2.0296	2.0296		3.1462	3.7758	3.1462
H6	2.9018	1.3929	3.7758	3.1462	3.1462		2.1472	2.1472
H7	2.9018	1.3929	3.1462	3.1462	3.7758	2.1472		2.1472
H8	2.9018	1.3929	3.1462	3.7758	3.1462	2.1472	2.1472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.125	B1	P2	H7	117.125
B1	P2	H8	117.125	P2	B1	H3	103.523
P2	B1	H4	103.523	P2	B1	H5	103.523
H3	B1	H4	114.707	H3	B1	H5	114.707
H4	B1	H5	114.707	H6	P2	H7	100.847
H6	P2	H8	100.847	H7	P2	H8	100.847

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.759
2	P	0.434
3	H	0.081
4	H	0.081
5	H	0.081
6	H	0.027
7	H	0.027
8	H	0.027

	x	y	z	Total
	0.000	0.000	4.412	4.412
CHELPG
AIM
ESP

<r²>	52.340
(<r²>)^1/2	7.235

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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