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	hartrees
Energy at 0K	-367.637653
Energy at 298.15K	-367.644033
HF Energy	-367.591068
Nuclear repulsion energy	57.387059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2538	2538	34.70
2	A₁	2393	2393	28.55
3	A₁	1136	1136	91.75
4	A₁	1009	1009	136.30
5	A₁	395	395	6.36
6	A₂	202	202	0.00
7	E	2630	2630	97.44
7	E	2630	2630	97.46
8	E	2404	2404	23.77
8	E	2404	2404	23.77
9	E	1194	1194	3.38
9	E	1194	1194	3.38
10	E	1161	1161	10.79
10	E	1161	1161	10.79
11	E	882	882	0.09
11	E	882	882	0.09
12	E	384	384	0.11
12	E	384	384	0.11

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.468
P2	0.000	0.000	0.587
H3	0.000	-1.176	-1.734
H4	-1.018	0.588	-1.734
H5	1.018	0.588	-1.734
H6	0.000	1.258	1.244
H7	-1.090	-0.629	1.244
H8	1.090	-0.629	1.244

	B1	P2	H3	H4	H5	H6	H7	H8
B1		2.0555	1.2052	1.2052	1.2052	2.9902	2.9902	2.9902
P2	2.0555		2.6017	2.6017	2.6017	1.4194	1.4194	1.4194
H3	1.2052	2.6017		2.0362	2.0362	3.8460	3.2178	3.2178
H4	1.2052	2.6017	2.0362		2.0362	3.2178	3.2178	3.8460
H5	1.2052	2.6017	2.0362	2.0362		3.2178	3.8460	3.2178
H6	2.9902	1.4194	3.8460	3.2178	3.2178		2.1791	2.1791
H7	2.9902	1.4194	3.2178	3.2178	3.8460	2.1791		2.1791
H8	2.9902	1.4194	3.2178	3.8460	3.2178	2.1791	2.1791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.578	B1	P2	H7	117.578
B1	P2	H8	117.578	P2	B1	H3	102.722
P2	B1	H4	102.722	P2	B1	H5	102.722
H3	B1	H4	115.293	H3	B1	H5	115.293
H4	B1	H5	115.293	H6	P2	H7	100.283
H6	P2	H8	100.283	H7	P2	H8	100.283

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

using model chemistry: B2PLYP/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	-0.384
2	P	0.225
3	H	0.016
4	H	0.016
5	H	0.016
6	H	0.037
7	H	0.037
8	H	0.037

	x	y	z	Total
	0.000	0.000	4.494	4.494
CHELPG
AIM
ESP

<r²>	54.401
(<r²>)^1/2	7.376

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

using model chemistry: B2PLYP/3-21G

States and conformations

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