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	hartrees
Energy at 0K	-369.781590
Energy at 298.15K	-369.788084
HF Energy	-369.781590
Nuclear repulsion energy	59.032314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2474	2378	0.02
2	A₁	2471	2375	83.44
3	A₁	1078	1037	3.79
4	A₁	1003	964	193.05
5	A₁	555	533	2.72
6	A₂	245	235	0.00
7	E	2568	2468	121.57
7	E	2568	2468	121.57
8	E	2488	2391	11.25
8	E	2488	2391	11.24
9	E	1131	1088	6.36
9	E	1131	1088	6.36
10	E	1117	1074	1.83
10	E	1117	1074	1.83
11	E	823	791	2.91
11	E	823	791	2.91
12	E	375	360	0.07
12	E	375	360	0.07

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.384
P2	0.000	0.000	0.550
H3	0.000	-1.183	-1.664
H4	-1.025	0.592	-1.664
H5	1.025	0.592	-1.664
H6	0.000	1.248	1.222
H7	-1.081	-0.624	1.222
H8	1.081	-0.624	1.222

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9335	1.2157	1.2157	1.2157	2.8892	2.8892	2.8892
P2	1.9335		2.5096	2.5096	2.5096	1.4177	1.4177	1.4177
H3	1.2157	2.5096		2.0492	2.0492	3.7732	3.1315	3.1315
H4	1.2157	2.5096	2.0492		2.0492	3.1315	3.1315	3.7732
H5	1.2157	2.5096	2.0492	2.0492		3.1315	3.7732	3.1315
H6	2.8892	1.4177	3.7732	3.1315	3.1315		2.1620	2.1620
H7	2.8892	1.4177	3.1315	3.1315	3.7732	2.1620		2.1620
H8	2.8892	1.4177	3.1315	3.7732	3.1315	2.1620	2.1620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.303	B1	P2	H7	118.303
B1	P2	H8	118.303	P2	B1	H3	103.301
P2	B1	H4	103.301	P2	B1	H5	103.301
H3	B1	H4	114.873	H3	B1	H5	114.873
H4	B1	H5	114.873	H6	P2	H7	99.369
H6	P2	H8	99.369	H7	P2	H8	99.369

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

using model chemistry: B1B95/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	-0.240
2	P	0.222
3	H	-0.043
4	H	-0.043
5	H	-0.043
6	H	0.049
7	H	0.049
8	H	0.049

	x	y	z
x	5.652	0.000	0.000
y	0.000	5.653	-0.000
z	0.000	-0.000	7.565

<r²>	50.932
(<r²>)^1/2	7.137

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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