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	hartrees
Energy at 0K	-367.702938
Energy at 298.15K	-367.709379
HF Energy	-367.702938
Nuclear repulsion energy	57.958424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2507	2415	27.73
2	A₁	2376	2289	37.32
3	A₁	1103	1063	59.83
4	A₁	987	951	113.98
5	A₁	467	450	0.59
6	A₂	207	200	0.00
7	E	2604	2509	83.37
7	E	2604	2509	83.40
8	E	2392	2304	21.05
8	E	2392	2304	21.05
9	E	1165	1122	0.80
9	E	1165	1122	0.80
10	E	1148	1106	8.44
10	E	1148	1106	8.44
11	E	865	833	0.29
11	E	865	833	0.29
12	E	391	376	0.00
12	E	391	376	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.431
P2	0.000	0.000	0.574
H3	0.000	-1.176	-1.715
H4	-1.019	0.588	-1.715
H5	1.019	0.588	-1.715
H6	0.000	1.262	1.232
H7	-1.093	-0.631	1.232
H8	1.093	-0.631	1.232

	B1	P2	H3	H4	H5	H6	H7	H8
B1		2.0042	1.2101	1.2101	1.2101	2.9464	2.9464	2.9464
P2	2.0042		2.5731	2.5731	2.5731	1.4233	1.4233	1.4233
H3	1.2101	2.5731		2.0373	2.0373	3.8246	3.1898	3.1898
H4	1.2101	2.5731	2.0373		2.0373	3.1898	3.1898	3.8246
H5	1.2101	2.5731	2.0373	2.0373		3.1898	3.8246	3.1898
H6	2.9464	1.4233	3.8246	3.1898	3.1898		2.1857	2.1857
H7	2.9464	1.4233	3.1898	3.1898	3.8246	2.1857		2.1857
H8	2.9464	1.4233	3.1898	3.8246	3.1898	2.1857	2.1857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.550	B1	P2	H7	117.550
B1	P2	H8	117.550	P2	B1	H3	103.589
P2	B1	H4	103.589	P2	B1	H5	103.589
H3	B1	H4	114.657	H3	B1	H5	114.657
H4	B1	H5	114.657	H6	P2	H7	100.317
H6	P2	H8	100.317	H7	P2	H8	100.317

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

using model chemistry: HSEh1PBE/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	-0.511
2	P	0.154
3	H	0.053
4	H	0.053
5	H	0.053
6	H	0.066
7	H	0.066
8	H	0.066

	x	y	z	Total
	0.000	0.000	4.547	4.547
CHELPG
AIM
ESP

<r²>	53.158
(<r²>)^1/2	7.291

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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