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	hartrees
Energy at 0K	-367.896095
Energy at 298.15K	-367.902474
HF Energy	-367.896095
Nuclear repulsion energy	57.484371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2508	2429	33.07
2	A₁	2375	2301	44.81
3	A₁	1109	1074	74.29
4	A₁	996	965	143.27
5	A₁	409	396	3.09
6	A₂	207	200	0.00
7	E	2593	2512	109.33
7	E	2593	2512	109.36
8	E	2390	2315	28.60
8	E	2390	2315	28.61
9	E	1181	1144	3.62
9	E	1181	1144	3.62
10	E	1159	1123	9.44
10	E	1159	1123	9.44
11	E	865	838	0.02
11	E	865	838	0.02
12	E	382	370	0.00
12	E	382	370	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.462
P2	0.000	0.000	0.584
H3	0.000	-1.178	-1.727
H4	-1.020	0.589	-1.727
H5	1.020	0.589	-1.727
H6	0.000	1.257	1.246
H7	-1.089	-0.629	1.246
H8	1.089	-0.629	1.246

	B1	P2	H3	H4	H5	H6	H7	H8
B1		2.0456	1.2074	1.2074	1.2074	2.9855	2.9855	2.9855
P2	2.0456		2.5933	2.5933	2.5933	1.4209	1.4209	1.4209
H3	1.2074	2.5933		2.0404	2.0404	3.8427	3.2130	3.2130
H4	1.2074	2.5933	2.0404		2.0404	3.2130	3.2130	3.8427
H5	1.2074	2.5933	2.0404	2.0404		3.2130	3.8427	3.2130
H6	2.9855	1.4209	3.8427	3.2130	3.2130		2.1774	2.1774
H7	2.9855	1.4209	3.2130	3.2130	3.8427	2.1774		2.1774
H8	2.9855	1.4209	3.2130	3.8427	3.2130	2.1774	2.1774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.784	B1	P2	H7	117.784
B1	P2	H8	117.784	P2	B1	H3	102.662
P2	B1	H4	102.662	P2	B1	H5	102.662
H3	B1	H4	115.336	H3	B1	H5	115.336
H4	B1	H5	115.336	H6	P2	H7	100.025
H6	P2	H8	100.025	H7	P2	H8	100.025

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

using model chemistry: TPSSh/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	-0.423
2	P	0.177
3	H	0.030
4	H	0.030
5	H	0.030
6	H	0.052
7	H	0.052
8	H	0.052

	x	y	z	Total
	0.000	0.000	4.414	4.414
CHELPG
AIM
ESP

<r²>	54.023
(<r²>)^1/2	7.350

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

using model chemistry: TPSSh/3-21G

States and conformations

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