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	hartrees
Energy at 0K	-369.560362
Energy at 298.15K	-369.566758
HF Energy	-369.560362
Nuclear repulsion energy	58.647739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2397	2397	25.33
2	A₁	2373	2373	60.30
3	A₁	1034	1034	10.25
4	A₁	960	960	168.03
5	A₁	550	550	4.82
6	A₂	233	233	0.00
7	E	2487	2487	103.89
7	E	2487	2487	103.89
8	E	2390	2390	11.88
8	E	2390	2390	11.89
9	E	1093	1093	4.70
9	E	1093	1093	4.71
10	E	1068	1068	1.33
10	E	1068	1068	1.33
11	E	793	793	3.76
11	E	793	793	3.75
12	E	358	358	0.01
12	E	358	358	0.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.389
P2	0.000	0.000	0.551
H3	0.000	-1.189	-1.675
H4	-1.030	0.594	-1.675
H5	1.030	0.594	-1.675
H6	0.000	1.260	1.235
H7	-1.091	-0.630	1.235
H8	1.091	-0.630	1.235

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9395	1.2229	1.2229	1.2229	2.9105	2.9105	2.9105
P2	1.9395		2.5232	2.5232	2.5232	1.4338	1.4338	1.4338
H3	1.2229	2.5232		2.0593	2.0593	3.8031	3.1573	3.1573
H4	1.2229	2.5232	2.0593		2.0593	3.1573	3.1573	3.8031
H5	1.2229	2.5232	2.0593	2.0593		3.1573	3.8031	3.1573
H6	2.9105	1.4338	3.8031	3.1573	3.1573		2.1827	2.1827
H7	2.9105	1.4338	3.1573	3.1573	3.8031	2.1827		2.1827
H8	2.9105	1.4338	3.1573	3.8031	3.1573	2.1827	2.1827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.492	B1	P2	H7	118.492
B1	P2	H8	118.492	P2	B1	H3	103.525
P2	B1	H4	103.525	P2	B1	H5	103.525
H3	B1	H4	114.706	H3	B1	H5	114.706
H4	B1	H5	114.706	H6	P2	H7	99.129
H6	P2	H8	99.129	H7	P2	H8	99.129

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

using model chemistry: PBEPBEultrafine/daug-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	-2.415
2	P	-1.155
3	H	0.730
4	H	0.730
5	H	0.730
6	H	0.460
7	H	0.460
8	H	0.460

	x	y	z	Total
	0.000	0.000	3.862	3.862
CHELPG
AIM
ESP

<r²>	51.652
(<r²>)^1/2	7.187

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

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