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	hartrees
Energy at 0K	-367.971161
Energy at 298.15K	-367.977728
HF Energy	-367.971161
Nuclear repulsion energy	59.318738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2527	2418	30.86
2	A₁	2505	2397	27.91
3	A₁	1101	1053	0.76
4	A₁	1046	1001	167.45
5	A₁	550	526	1.92
6	A₂	234	224	0.00
7	E	2598	2486	81.74
7	E	2598	2486	81.73
8	E	2533	2424	12.50
8	E	2533	2424	12.51
9	E	1166	1116	9.34
9	E	1166	1116	9.34
10	E	1158	1108	0.84
10	E	1158	1108	0.84
11	E	854	817	1.98
11	E	854	817	1.98
12	E	401	383	0.74
12	E	401	383	0.74

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.375
P2	0.000	0.000	0.551
H3	0.000	-1.169	-1.679
H4	-1.012	0.585	-1.679
H5	1.012	0.585	-1.679
H6	0.000	1.238	1.214
H7	-1.072	-0.619	1.214
H8	1.072	-0.619	1.214

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9259	1.2080	1.2080	1.2080	2.8698	2.8698	2.8698
P2	1.9259		2.5181	2.5181	2.5181	1.4042	1.4042	1.4042
H3	1.2080	2.5181		2.0248	2.0248	3.7636	3.1344	3.1344
H4	1.2080	2.5181	2.0248		2.0248	3.1344	3.1344	3.7636
H5	1.2080	2.5181	2.0248	2.0248		3.1344	3.7636	3.1344
H6	2.8698	1.4042	3.7636	3.1344	3.1344		2.1438	2.1438
H7	2.8698	1.4042	3.1344	3.1344	3.7636	2.1438		2.1438
H8	2.8698	1.4042	3.1344	3.7636	3.1344	2.1438	2.1438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.187	B1	P2	H7	118.187
B1	P2	H8	118.187	P2	B1	H3	104.594
P2	B1	H4	104.594	P2	B1	H5	104.594
H3	B1	H4	113.877	H3	B1	H5	113.877
H4	B1	H5	113.877	H6	P2	H7	99.516
H6	P2	H8	99.516	H7	P2	H8	99.516

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

using model chemistry: B1B95/3-21G

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	-0.497
2	P	0.090
3	H	0.046
4	H	0.046
5	H	0.046
6	H	0.090
7	H	0.090
8	H	0.090

	x	y	z	Total
	0.000	0.000	4.220	4.220
CHELPG
AIM
ESP

	x	y	z
x	4.891	0.000	0.000
y	0.000	4.892	-0.000
z	0.000	-0.000	6.928

<r²>	50.932
(<r²>)^1/2	7.137

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

using model chemistry: B1B95/3-21G

States and conformations

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