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	hartrees
Energy at 0K	-369.793375
Energy at 298.15K	-369.799860
HF Energy	-369.793375
Nuclear repulsion energy	58.892529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2472	2369	40.08
2	A₁	2457	2354	38.55
3	A₁	1082	1037	21.61
4	A₁	999	957	173.22
5	A₁	548	525	2.87
6	A₂	236	226	0.00
7	E	2549	2443	126.31
7	E	2549	2443	126.34
8	E	2488	2384	5.25
8	E	2488	2384	5.24
9	E	1138	1090	6.33
9	E	1138	1090	6.34
10	E	1118	1071	1.45
10	E	1118	1071	1.45
11	E	826	792	3.52
11	E	826	792	3.52
12	E	373	357	0.06
12	E	373	357	0.06

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.387
P2	0.000	0.000	0.553
H3	0.000	-1.182	-1.672
H4	-1.024	0.591	-1.672
H5	1.024	0.591	-1.672
H6	0.000	1.253	1.220
H7	-1.085	-0.627	1.220
H8	1.085	-0.627	1.220

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9402	1.2156	1.2156	1.2156	2.8930	2.8930	2.8930
P2	1.9402		2.5190	2.5190	2.5190	1.4199	1.4199	1.4199
H3	1.2156	2.5190		2.0471	2.0471	3.7805	3.1382	3.1382
H4	1.2156	2.5190	2.0471		2.0471	3.1382	3.1382	3.7805
H5	1.2156	2.5190	2.0471	2.0471		3.1382	3.7805	3.1382
H6	2.8930	1.4199	3.7805	3.1382	3.1382		2.1709	2.1709
H7	2.8930	1.4199	3.1382	3.1382	3.7805	2.1709		2.1709
H8	2.8930	1.4199	3.1382	3.7805	3.1382	2.1709	2.1709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.028	B1	P2	H7	118.028
B1	P2	H8	118.028	P2	B1	H3	103.527
P2	B1	H4	103.527	P2	B1	H5	103.527
H3	B1	H4	114.704	H3	B1	H5	114.704
H4	B1	H5	114.704	H6	P2	H7	99.717
H6	P2	H8	99.717	H7	P2	H8	99.717

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

using model chemistry: mPW1PW91/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	-1.676
2	P	-0.945
3	H	0.503
4	H	0.503
5	H	0.503
6	H	0.371
7	H	0.371
8	H	0.371

	x	y	z	Total
	0.000	0.000	4.055	4.055
CHELPG
AIM
ESP

	x	y	z
x	6.412	0.000	0.000
y	0.000	6.413	-0.000
z	0.000	-0.000	8.696

<r²>	51.289
(<r²>)^1/2	7.162

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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