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	hartrees
Energy at 0K	-367.851630
Energy at 298.15K	-367.857978
HF Energy	-367.851630
Nuclear repulsion energy	57.705473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2502	2502	35.57
2	A₁	2364	2364	27.85
3	A₁	1119	1119	78.57
4	A₁	987	987	104.88
5	A₁	444	444	2.40
6	A₂	176	176	0.00
7	E	2601	2601	92.03
7	E	2601	2601	92.19
8	E	2372	2372	19.37
8	E	2372	2372	19.46
9	E	1178	1178	0.89
9	E	1178	1178	0.89
10	E	1154	1154	9.11
10	E	1154	1154	9.10
11	E	871	871	0.07
11	E	871	871	0.07
12	E	373	373	0.00
12	E	373	373	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.447
P2	0.000	0.000	0.582
H3	0.000	-1.177	-1.726
H4	-1.019	0.588	-1.726
H5	1.019	0.588	-1.726
H6	0.000	1.261	1.230
H7	-1.092	-0.631	1.230
H8	1.092	-0.631	1.230

	B1	P2	H3	H4	H5	H6	H7	H8
B1		2.0287	1.2094	1.2094	1.2094	2.9594	2.9594	2.9594
P2	2.0287		2.5905	2.5905	2.5905	1.4181	1.4181	1.4181
H3	1.2094	2.5905		2.0381	2.0381	3.8319	3.1986	3.1986
H4	1.2094	2.5905	2.0381		2.0381	3.1986	3.1986	3.8319
H5	1.2094	2.5905	2.0381	2.0381		3.1986	3.8319	3.1986
H6	2.9594	1.4181	3.8319	3.1986	3.1986		2.1844	2.1844
H7	2.9594	1.4181	3.1986	3.1986	3.8319	2.1844		2.1844
H8	2.9594	1.4181	3.1986	3.8319	3.1986	2.1844	2.1844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.212	B1	P2	H7	117.212
B1	P2	H8	117.212	P2	B1	H3	103.342
P2	B1	H4	103.342	P2	B1	H5	103.342
H3	B1	H4	114.842	H3	B1	H5	114.842
H4	B1	H5	114.842	H6	P2	H7	100.739
H6	P2	H8	100.739	H7	P2	H8	100.739

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

using model chemistry: wB97X-D/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	-0.460
2	P	0.171
3	H	0.039
4	H	0.039
5	H	0.039
6	H	0.057
7	H	0.057
8	H	0.057

	x	y	z	Total
	0.000	0.000	4.650	4.650
CHELPG
AIM
ESP

	x	y	z
x	5.057	0.000	0.000
y	0.000	5.061	-0.001
z	0.000	-0.001	6.824

<r²>	53.671
(<r²>)^1/2	7.326

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

using model chemistry: wB97X-D/3-21G

States and conformations

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