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	hartrees
Energy at 0K	-369.818459
Energy at 298.15K	-369.824995
HF Energy	-369.818459
Nuclear repulsion energy	59.532209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2486	2486	33.61
2	A₁	2464	2464	34.05
3	A₁	1094	1094	4.23
4	A₁	1021	1021	186.09
5	A₁	563	563	6.25
6	A₂	246	246	0.00
7	E	2549	2549	113.19
7	E	2549	2549	113.19
8	E	2493	2493	4.87
8	E	2493	2493	4.88
9	E	1149	1149	6.53
9	E	1149	1149	6.53
10	E	1131	1131	1.71
10	E	1131	1131	1.71
11	E	834	834	4.73
11	E	834	834	4.73
12	E	385	385	0.06
12	E	385	385	0.06

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.369
P2	0.000	0.000	0.546
H3	0.000	-1.172	-1.657
H4	-1.015	0.586	-1.657
H5	1.015	0.586	-1.657
H6	0.000	1.241	1.207
H7	-1.075	-0.620	1.207
H8	1.075	-0.620	1.207

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9146	1.2065	1.2065	1.2065	2.8592	2.8592	2.8592
P2	1.9146		2.4948	2.4948	2.4948	1.4061	1.4061	1.4061
H3	1.2065	2.4948		2.0294	2.0294	3.7446	3.1082	3.1082
H4	1.2065	2.4948	2.0294		2.0294	3.1082	3.1082	3.7446
H5	1.2065	2.4948	2.0294	2.0294		3.1082	3.7446	3.1082
H6	2.8592	1.4061	3.7446	3.1082	3.1082		2.1491	2.1491
H7	2.8592	1.4061	3.1082	3.1082	3.7446	2.1491		2.1491
H8	2.8592	1.4061	3.1082	3.7446	3.1082	2.1491	2.1491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.061	B1	P2	H7	118.061
B1	P2	H8	118.061	P2	B1	H3	103.808
P2	B1	H4	103.808	P2	B1	H5	103.808
H3	B1	H4	114.492	H3	B1	H5	114.492
H4	B1	H5	114.492	H6	P2	H7	99.675
H6	P2	H8	99.675	H7	P2	H8	99.675

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

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.355
2	P	0.174
3	H	0.003
4	H	0.003
5	H	0.003
6	H	0.058
7	H	0.058
8	H	0.058

	x	y	z	Total
	0.000	0.000	4.005	4.005
CHELPG
AIM
ESP

<r²>	50.403
(<r²>)^1/2	7.100

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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