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	hartrees
Energy at 0K	-369.650746
Energy at 298.15K	-369.657266
HF Energy	-369.650746
Nuclear repulsion energy	59.348777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2469	2375	33.95
2	A₁	2456	2363	33.99
3	A₁	1086	1044	10.93
4	A₁	1010	972	176.20
5	A₁	557	536	5.02
6	A₂	239	230	0.00
7	E	2540	2443	113.38
7	E	2540	2443	113.42
8	E	2479	2385	4.94
8	E	2479	2385	4.95
9	E	1142	1098	6.24
9	E	1142	1098	6.23
10	E	1123	1080	1.63
10	E	1123	1080	1.63
11	E	830	798	4.35
11	E	830	798	4.35
12	E	382	367	0.05
12	E	382	367	0.06

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.374
P2	0.000	0.000	0.548
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	1.212
H7	-1.078	-0.622	1.212
H8	1.078	-0.622	1.212

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9220	1.2079	1.2079	1.2079	2.8699	2.8699	2.8699
P2	1.9220		2.5006	2.5006	2.5006	1.4107	1.4107	1.4107
H3	1.2079	2.5006		2.0325	2.0325	3.7546	3.1169	3.1169
H4	1.2079	2.5006	2.0325		2.0325	3.1169	3.1169	3.7546
H5	1.2079	2.5006	2.0325	2.0325		3.1169	3.7546	3.1169
H6	2.8699	1.4107	3.7546	3.1169	3.1169		2.1559	2.1559
H7	2.8699	1.4107	3.1169	3.1169	3.7546	2.1559		2.1559
H8	2.8699	1.4107	3.1169	3.7546	3.1169	2.1559	2.1559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.077	B1	P2	H7	118.077
B1	P2	H8	118.077	P2	B1	H3	103.705
P2	B1	H4	103.705	P2	B1	H5	103.705
H3	B1	H4	114.570	H3	B1	H5	114.570
H4	B1	H5	114.570	H6	P2	H7	99.656
H6	P2	H8	99.656	H7	P2	H8	99.656

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

using model chemistry: HSEh1PBE/aug-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	0.229
2	P	0.163
3	H	-0.151
4	H	-0.151
5	H	-0.151
6	H	0.020
7	H	0.020
8	H	0.020

	x	y	z	Total
	0.000	0.000	3.985	3.985
CHELPG
AIM
ESP

	x	y	z
x	6.379	0.000	0.000
y	0.000	6.378	-0.000
z	0.000	-0.000	8.699

<r²>	50.699
(<r²>)^1/2	7.120

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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