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	hartrees
Energy at 0K	-369.798461
Energy at 298.15K	-369.804988
HF Energy	-369.798461
Nuclear repulsion energy	59.258150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2482	2375	26.88
2	A₁	2475	2369	48.41
3	A₁	1091	1044	5.33
4	A₁	1017	973	199.70
5	A₁	543	520	3.49
6	A₂	245	234	0.00
7	E	2561	2451	123.76
7	E	2561	2451	123.72
8	E	2493	2385	10.66
8	E	2493	2385	10.67
9	E	1149	1099	5.77
9	E	1149	1099	5.76
10	E	1132	1084	3.07
10	E	1132	1084	3.07
11	E	836	800	2.50
11	E	836	800	2.49
12	E	384	367	0.35
12	E	384	367	0.35

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.381
P2	0.000	0.000	0.550
H3	0.000	-1.171	-1.664
H4	-1.014	0.585	-1.664
H5	1.014	0.585	-1.664
H6	0.000	1.243	1.216
H7	-1.076	-0.621	1.216
H8	1.076	-0.621	1.216

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9309	1.2044	1.2044	1.2044	2.8790	2.8790	2.8790
P2	1.9309		2.5048	2.5048	2.5048	1.4098	1.4098	1.4098
H3	1.2044	2.5048		2.0275	2.0275	3.7578	3.1237	3.1237
H4	1.2044	2.5048	2.0275		2.0275	3.1237	3.1237	3.7578
H5	1.2044	2.5048	2.0275	2.0275		3.1237	3.7578	3.1237
H6	2.8790	1.4098	3.7578	3.1237	3.1237		2.1522	2.1522
H7	2.8790	1.4098	3.1237	3.1237	3.7578	2.1522		2.1522
H8	2.8790	1.4098	3.1237	3.7578	3.1237	2.1522	2.1522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.194	B1	P2	H7	118.194
B1	P2	H8	118.194	P2	B1	H3	103.614
P2	B1	H4	103.614	P2	B1	H5	103.614
H3	B1	H4	114.638	H3	B1	H5	114.638
H4	B1	H5	114.638	H6	P2	H7	99.507
H6	P2	H8	99.507	H7	P2	H8	99.507

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

using model chemistry: B1B95/TZVP

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	-0.303
2	P	0.226
3	H	-0.022
4	H	-0.022
5	H	-0.022
6	H	0.048
7	H	0.048
8	H	0.048

	x	y	z
x	5.712	0.000	0.000
y	0.000	5.713	-0.000
z	0.000	-0.000	7.890

<r²>	50.917
(<r²>)^1/2	7.136

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

using model chemistry: B1B95/TZVP

States and conformations

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