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	hartrees
Energy at 0K	-369.808472
Energy at 298.15K	-369.814904
HF Energy	-369.808472
Nuclear repulsion energy	58.508459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2446	2374	21.88
2	A₁	2438	2366	62.51
3	A₁	1086	1054	36.07
4	A₁	1000	971	186.85
5	A₁	501	486	0.45
6	A₂	226	220	0.00
7	E	2525	2451	133.69
7	E	2525	2451	133.70
8	E	2453	2380	8.29
8	E	2453	2380	8.30
9	E	1143	1109	6.76
9	E	1143	1109	6.77
10	E	1111	1078	2.78
10	E	1111	1078	2.78
11	E	828	803	3.25
11	E	828	803	3.25
12	E	369	358	0.25
12	E	369	358	0.25

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.405
P2	0.000	0.000	0.560
H3	0.000	-1.181	-1.687
H4	-1.023	0.591	-1.687
H5	1.023	0.591	-1.687
H6	0.000	1.255	1.229
H7	-1.087	-0.627	1.229
H8	1.087	-0.627	1.229

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9649	1.2147	1.2147	1.2147	2.9178	2.9178	2.9178
P2	1.9649		2.5386	2.5386	2.5386	1.4220	1.4220	1.4220
H3	1.2147	2.5386		2.0464	2.0464	3.7999	3.1611	3.1611
H4	1.2147	2.5386	2.0464		2.0464	3.1611	3.1611	3.7999
H5	1.2147	2.5386	2.0464	2.0464		3.1611	3.7999	3.1611
H6	2.9178	1.4220	3.7999	3.1611	3.1611		2.1731	2.1731
H7	2.9178	1.4220	3.1611	3.1611	3.7999	2.1731		2.1731
H8	2.9178	1.4220	3.1611	3.7999	3.1611	2.1731	2.1731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.081	B1	P2	H7	118.081
B1	P2	H8	118.081	P2	B1	H3	103.427
P2	B1	H4	103.427	P2	B1	H5	103.427
H3	B1	H4	114.779	H3	B1	H5	114.779
H4	B1	H5	114.779	H6	P2	H7	99.650
H6	P2	H8	99.650	H7	P2	H8	99.650

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

using model chemistry: B3LYP/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	-2.540
2	P	-0.513
3	H	0.767
4	H	0.767
5	H	0.767
6	H	0.251
7	H	0.251
8	H	0.251

	x	y	z	Total
	0.000	0.000	4.044	4.044
CHELPG
AIM
ESP

<r²>	52.120
(<r²>)^1/2	7.219

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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