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	hartrees
Energy at 0K	-369.624400
Energy at 298.15K	-369.630866
HF Energy	-369.624400
Nuclear repulsion energy	58.881030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2460	2367	40.11
2	A₁	2449	2356	36.54
3	A₁	1074	1034	20.41
4	A₁	992	954	170.68
5	A₁	551	531	3.39
6	A₂	235	226	0.00
7	E	2541	2445	121.36
7	E	2541	2445	121.43
8	E	2476	2382	5.57
8	E	2476	2382	5.58
9	E	1131	1088	6.10
9	E	1130	1088	6.10
10	E	1111	1069	1.39
10	E	1111	1069	1.39
11	E	821	790	3.60
11	E	821	790	3.60
12	E	368	354	0.05
12	E	368	354	0.05

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.386
P2	0.000	0.000	0.552
H3	0.000	-1.184	-1.671
H4	-1.025	0.592	-1.671
H5	1.025	0.592	-1.671
H6	0.000	1.255	1.221
H7	-1.087	-0.627	1.221
H8	1.087	-0.627	1.221

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9380	1.2173	1.2173	1.2173	2.8932	2.8932	2.8932
P2	1.9380		2.5181	2.5181	2.5181	1.4221	1.4221	1.4221
H3	1.2173	2.5181		2.0499	2.0499	3.7825	3.1387	3.1387
H4	1.2173	2.5181	2.0499		2.0499	3.1387	3.1387	3.7825
H5	1.2173	2.5181	2.0499	2.0499		3.1387	3.7825	3.1387
H6	2.8932	1.4221	3.7825	3.1387	3.1387		2.1737	2.1737
H7	2.8932	1.4221	3.1387	3.1387	3.7825	2.1737		2.1737
H8	2.8932	1.4221	3.1387	3.7825	3.1387	2.1737	2.1737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.058	B1	P2	H7	118.058
B1	P2	H8	118.058	P2	B1	H3	103.525
P2	B1	H4	103.525	P2	B1	H5	103.525
H3	B1	H4	114.705	H3	B1	H5	114.705
H4	B1	H5	114.705	H6	P2	H7	99.679
H6	P2	H8	99.679	H7	P2	H8	99.679

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

using model chemistry: HSEh1PBE/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	-1.824
2	P	-0.873
3	H	0.548
4	H	0.548
5	H	0.548
6	H	0.351
7	H	0.351
8	H	0.351

	x	y	z	Total
	0.000	0.000	4.044	4.044
CHELPG
AIM
ESP

	x	y	z
x	6.471	0.000	0.000
y	0.000	6.471	-0.000
z	0.000	-0.000	8.780

<r²>	51.332
(<r²>)^1/2	7.165

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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