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	hartrees
Energy at 0K	-369.850172
Energy at 298.15K
HF Energy	-369.850172
Nuclear repulsion energy	59.268298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2475	2475	33.25
2	A₁	2459	2459	39.79
3	A₁	1103	1103	7.27
4	A₁	1029	1029	204.24
5	A₁	531	531	3.26
6	A₂	242	242	0.00
7	E	2533	2533	129.05
7	E	2533	2533	129.06
8	E	2482	2482	4.42
8	E	2482	2482	4.42
9	E	1165	1165	8.27
9	E	1165	1165	8.27
10	E	1141	1141	2.28
10	E	1141	1141	2.28
11	E	840	840	3.76
11	E	840	840	3.76
12	E	372	372	0.12
12	E	372	372	0.12

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.382
P2	0.000	0.000	0.551
H3	0.000	-1.173	-1.666
H4	-1.015	0.586	-1.666
H5	1.015	0.586	-1.666
H6	0.000	1.240	1.213
H7	-1.074	-0.620	1.213
H8	1.074	-0.620	1.213

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9330	1.2065	1.2065	1.2065	2.8757	2.8757	2.8757
P2	1.9330		2.5082	2.5082	2.5082	1.4055	1.4055	1.4055
H3	1.2065	2.5082		2.0310	2.0310	3.7561	3.1219	3.1219
H4	1.2065	2.5082	2.0310		2.0310	3.1219	3.1219	3.7561
H5	1.2065	2.5082	2.0310	2.0310		3.1219	3.7561	3.1219
H6	2.8757	1.4055	3.7561	3.1219	3.1219		2.1478	2.1478
H7	2.8757	1.4055	3.1219	3.1219	3.7561	2.1478		2.1478
H8	2.8757	1.4055	3.1219	3.7561	3.1219	2.1478	2.1478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.083	B1	P2	H7	118.083
B1	P2	H8	118.083	P2	B1	H3	103.626
P2	B1	H4	103.626	P2	B1	H5	103.626
H3	B1	H4	114.630	H3	B1	H5	114.630
H4	B1	H5	114.630	H6	P2	H7	99.648
H6	P2	H8	99.648	H7	P2	H8	99.648

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

using model chemistry: TPSSh/aug-cc-pCVTZ

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	0.699
2	P	0.058
3	H	-0.261
4	H	-0.261
5	H	-0.261
6	H	0.009
7	H	0.009
8	H	0.009

	x	y	z	Total
	0.000	0.000	3.925	3.925
CHELPG
AIM
ESP

<r²>	50.845
(<r²>)^1/2	7.131

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

using model chemistry: TPSSh/aug-cc-pCVTZ

States and conformations

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