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	hartrees
Energy at 0K	-367.866026
Energy at 298.15K	-367.872327
HF Energy	-367.866026
Nuclear repulsion energy	57.263265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2435	2394	28.19
2	A₁	2317	2277	59.78
3	A₁	1082	1063	62.73
4	A₁	975	959	138.64
5	A₁	398	392	1.77
6	A₂	203	199	0.00
7	E	2532	2489	101.61
7	E	2532	2489	101.60
8	E	2336	2296	34.19
8	E	2336	2296	34.21
9	E	1143	1123	3.90
9	E	1143	1123	3.90
10	E	1126	1107	6.77
10	E	1126	1107	6.77
11	E	844	829	0.19
11	E	844	829	0.19
12	E	370	363	0.07
12	E	370	363	0.07

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.463
P2	0.000	0.000	0.583
H3	0.000	-1.186	-1.731
H4	-1.027	0.593	-1.731
H5	1.027	0.593	-1.731
H6	0.000	1.263	1.256
H7	-1.094	-0.632	1.256
H8	1.094	-0.632	1.256

	B1	P2	H3	H4	H5	H6	H7	H8
B1		2.0460	1.2155	1.2155	1.2155	2.9988	2.9988	2.9988
P2	2.0460		2.5996	2.5996	2.5996	1.4316	1.4316	1.4316
H3	1.2155	2.5996		2.0536	2.0536	3.8627	3.2292	3.2292
H4	1.2155	2.5996	2.0536		2.0536	3.2292	3.2292	3.8627
H5	1.2155	2.5996	2.0536	2.0536		3.2292	3.8627	3.2292
H6	2.9988	1.4316	3.8627	3.2292	3.2292		2.1877	2.1877
H7	2.9988	1.4316	3.2292	3.2292	3.8627	2.1877		2.1877
H8	2.9988	1.4316	3.2292	3.8627	3.2292	2.1877	2.1877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.079	B1	P2	H7	118.079
B1	P2	H8	118.079	P2	B1	H3	102.713
P2	B1	H4	102.713	P2	B1	H5	102.713
H3	B1	H4	115.300	H3	B1	H5	115.300
H4	B1	H5	115.300	H6	P2	H7	99.653
H6	P2	H8	99.653	H7	P2	H8	99.653

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

using model chemistry: B97D3/3-21G

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	-0.435
2	P	0.152
3	H	0.038
4	H	0.038
5	H	0.038
6	H	0.056
7	H	0.056
8	H	0.056

	x	y	z	Total
	0.000	0.000	4.330	4.330
CHELPG
AIM
ESP

<r²>	54.133
(<r²>)^1/2	7.357

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

using model chemistry: B97D3/3-21G

States and conformations

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