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	hartrees
Energy at 0K	-369.823059
Energy at 298.15K
HF Energy	-369.823059
Nuclear repulsion energy	59.530804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2481	2377	32.45
2	A₁	2465	2361	35.04
3	A₁	1094	1048	3.98
4	A₁	1020	977	186.58
5	A₁	562	538	6.02
6	A₂	245	235	0.00
7	E	2548	2441	109.03
7	E	2548	2441	109.03
8	E	2490	2385	5.87
8	E	2490	2385	5.87
9	E	1149	1101	6.38
9	E	1149	1101	6.38
10	E	1131	1084	1.92
10	E	1131	1084	1.92
11	E	834	799	4.69
11	E	834	799	4.69
12	E	383	367	0.05
12	E	383	367	0.05

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	1.240	1.208
H7	-1.074	-0.620	1.208
H8	1.074	-0.620	1.208

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9150	1.2063	1.2063	1.2063	2.8596	2.8596	2.8596
P2	1.9150		2.4950	2.4950	2.4950	1.4058	1.4058	1.4058
H3	1.2063	2.4950		2.0291	2.0291	3.7446	3.1084	3.1084
H4	1.2063	2.4950	2.0291		2.0291	3.1084	3.1084	3.7446
H5	1.2063	2.4950	2.0291	2.0291		3.1084	3.7446	3.1084
H6	2.8596	1.4058	3.7446	3.1084	3.1084		2.1484	2.1484
H7	2.8596	1.4058	3.1084	3.1084	3.7446	2.1484		2.1484
H8	2.8596	1.4058	3.1084	3.7446	3.1084	2.1484	2.1484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.071	B1	P2	H7	118.071
B1	P2	H8	118.071	P2	B1	H3	103.801
P2	B1	H4	103.801	P2	B1	H5	103.801
H3	B1	H4	114.496	H3	B1	H5	114.496
H4	B1	H5	114.496	H6	P2	H7	99.663
H6	P2	H8	99.663	H7	P2	H8	99.663

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

using model chemistry: mPW1PW91/cc-pV(T+d)Z

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	-0.468
2	P	0.261
3	H	0.025
4	H	0.025
5	H	0.025
6	H	0.044
7	H	0.044
8	H	0.044

	x	y	z	Total
	0.000	0.000	4.009	4.009
CHELPG
AIM
ESP

<r²>	50.408
(<r²>)^1/2	7.100

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

using model chemistry: mPW1PW91/cc-pV(T+d)Z

States and conformations

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