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	hartrees
Energy at 0K	-369.183087
Energy at 298.15K	-369.189543
HF Energy	-368.879846
Nuclear repulsion energy	58.271893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2494	2405	28.04
2	A₁	2463	2376	53.26
3	A₁	1111	1071	63.20
4	A₁	1019	983	193.58
5	A₁	499	482	0.12
6	A₂	216	208	0.00
7	E	2546	2455	152.26
7	E	2546	2455	152.26
8	E	2509	2420	1.80
8	E	2509	2420	1.80
9	E	1169	1128	9.42
9	E	1169	1128	9.42
10	E	1139	1099	3.50
10	E	1139	1099	3.50
11	E	842	812	1.93
11	E	842	812	1.93
12	E	376	362	0.99
12	E	376	362	0.99

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.417
P2	0.000	0.000	0.566
H3	0.000	-1.188	-1.695
H4	-1.028	0.594	-1.695
H5	1.028	0.594	-1.695
H6	0.000	1.255	1.225
H7	-1.087	-0.628	1.225
H8	1.087	-0.628	1.225

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9834	1.2197	1.2197	1.2197	2.9253	2.9253	2.9253
P2	1.9834		2.5545	2.5545	2.5545	1.4177	1.4177	1.4177
H3	1.2197	2.5545		2.0568	2.0568	3.8076	3.1664	3.1664
H4	1.2197	2.5545	2.0568		2.0569	3.1664	3.1664	3.8076
H5	1.2197	2.5545	2.0568	2.0569		3.1664	3.8076	3.1664
H6	2.9253	1.4177	3.8076	3.1664	3.1664		2.1742	2.1742
H7	2.9253	1.4177	3.1664	3.1664	3.8076	2.1742		2.1742
H8	2.9253	1.4177	3.1664	3.8076	3.1664	2.1742	2.1742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.698	B1	P2	H7	117.698
B1	P2	H8	117.698	P2	B1	H3	103.193
P2	B1	H4	103.193	P2	B1	H5	103.193
H3	B1	H4	114.952	H3	B1	H5	114.952
H4	B1	H5	114.952	H6	P2	H7	100.133
H6	P2	H8	100.133	H7	P2	H8	100.133

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

using model chemistry: CCD/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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All results from a given calculation for BH3PH3 (borane phosphine)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

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