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	hartrees
Energy at 0K	-369.599399
Energy at 298.15K	-369.605869
HF Energy	-369.513022
Nuclear repulsion energy	58.582733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2481	2481	32.56
2	A₁	2467	2467	47.46
3	A₁	1100	1100	42.64
4	A₁	1012	1012	189.41
5	A₁	511	511	0.29
6	A₂	228	228	0.00
7	E	2549	2549	140.93
7	E	2549	2549	141.23
8	E	2496	2496	4.16
8	E	2496	2496	4.16
9	E	1160	1160	7.61
9	E	1160	1160	7.71
10	E	1130	1130	2.99
10	E	1130	1130	2.99
11	E	838	838	2.89
11	E	838	838	2.87
12	E	374	374	0.42
12	E	374	374	0.44

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.404
P2	0.000	0.000	0.560
H3	0.000	-1.181	-1.685
H4	-1.023	0.591	-1.685
H5	1.023	0.591	-1.685
H6	0.000	1.253	1.223
H7	-1.085	-0.627	1.223
H8	1.085	-0.627	1.223

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9648	1.2143	1.2143	1.2143	2.9108	2.9108	2.9108
P2	1.9648		2.5370	2.5370	2.5370	1.4174	1.4174	1.4174
H3	1.2143	2.5370		2.0464	2.0464	3.7922	3.1527	3.1527
H4	1.2143	2.5370	2.0464		2.0464	3.1527	3.1527	3.7922
H5	1.2143	2.5370	2.0464	2.0464		3.1527	3.7922	3.1527
H6	2.9108	1.4174	3.7922	3.1527	3.1527		2.1704	2.1704
H7	2.9108	1.4174	3.1527	3.1527	3.7922	2.1704		2.1704
H8	2.9108	1.4174	3.1527	3.7922	3.1527	2.1704	2.1704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.863	B1	P2	H7	117.863
B1	P2	H8	117.863	P2	B1	H3	103.345
P2	B1	H4	103.345	P2	B1	H5	103.345
H3	B1	H4	114.840	H3	B1	H5	114.840
H4	B1	H5	114.840	H6	P2	H7	99.925
H6	P2	H8	99.925	H7	P2	H8	99.925

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

using model chemistry: B2PLYP/aug-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	-1.896
2	P	-0.614
3	H	0.576
4	H	0.576
5	H	0.576
6	H	0.261
7	H	0.261
8	H	0.261

	x	y	z	Total
	0.000	0.000	4.136	4.136
CHELPG
AIM
ESP

	x	y	z
x	6.416	-0.000	0.000
y	-0.000	6.423	-0.001
z	0.000	-0.001	8.676

<r²>	52.111
(<r²>)^1/2	7.219

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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