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	hartrees
Energy at 0K	-369.781009
Energy at 298.15K	-369.787376
HF Energy	-369.781009
Nuclear repulsion energy	58.375704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2388	2388	63.37
2	A₁	2367	2367	39.83
3	A₁	1056	1056	22.80
4	A₁	979	979	193.10
5	A₁	495	495	0.78
6	A₂	222	222	0.00
7	E	2457	2457	148.57
7	E	2457	2457	148.60
8	E	2403	2403	6.14
8	E	2403	2403	6.15
9	E	1113	1113	7.48
9	E	1113	1113	7.48
10	E	1084	1084	1.51
10	E	1084	1084	1.51
11	E	806	806	2.81
11	E	806	806	2.81
12	E	358	358	0.05
12	E	358	358	0.05

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.406
P2	0.000	0.000	0.559
H3	0.000	-1.190	-1.685
H4	-1.030	0.595	-1.685
H5	1.030	0.595	-1.685
H6	0.000	1.257	1.236
H7	-1.089	-0.629	1.236
H8	1.089	-0.629	1.236

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9648	1.2222	1.2222	1.2222	2.9259	2.9259	2.9259
P2	1.9648		2.5398	2.5398	2.5398	1.4281	1.4281	1.4281
H3	1.2222	2.5398		2.0610	2.0610	3.8107	3.1675	3.1675
H4	1.2222	2.5398	2.0610		2.0610	3.1675	3.1675	3.8107
H5	1.2222	2.5398	2.0610	2.0610		3.1675	3.8107	3.1675
H6	2.9259	1.4281	3.8107	3.1675	3.1675		2.1778	2.1778
H7	2.9259	1.4281	3.1675	3.1675	3.8107	2.1778		2.1778
H8	2.9259	1.4281	3.1675	3.8107	3.1675	2.1778	2.1778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.307	B1	P2	H7	118.307
B1	P2	H8	118.307	P2	B1	H3	103.195
P2	B1	H4	103.195	P2	B1	H5	103.195
H3	B1	H4	114.951	H3	B1	H5	114.951
H4	B1	H5	114.951	H6	P2	H7	99.365
H6	P2	H8	99.365	H7	P2	H8	99.365

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

using model chemistry: B97D3/daug-cc-pVDZ

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	-2.046
2	P	-1.047
3	H	0.624
4	H	0.624
5	H	0.624
6	H	0.407
7	H	0.407
8	H	0.407

	x	y	z	Total
	0.000	0.000	3.907	3.907
CHELPG
AIM
ESP

	x	y	z
x	6.708	0.000	0.000
y	0.000	6.709	0.001
z	0.000	0.001	9.287

<r²>	52.124
(<r²>)^1/2	7.220

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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