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	hartrees
Energy at 0K	-369.769928
Energy at 298.15K	-369.776463
HF Energy	-369.769928
Nuclear repulsion energy	59.116009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2533	2402	49.54
2	A₁	2495	2366	39.30
3	A₁	1112	1055	0.21
4	A₁	1045	991	203.04
5	A₁	542	514	2.37
6	A₂	251	238	0.00
7	E	2584	2450	141.11
7	E	2584	2450	141.11
8	E	2542	2410	12.17
8	E	2542	2410	12.18
9	E	1165	1104	11.25
9	E	1165	1104	11.25
10	E	1149	1089	0.87
10	E	1149	1089	0.87
11	E	854	810	3.08
11	E	854	810	3.08
12	E	387	367	0.33
12	E	387	367	0.33

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.385
P2	0.000	0.000	0.553
H3	0.000	-1.175	-1.675
H4	-1.017	0.587	-1.675
H5	1.017	0.587	-1.675
H6	0.000	1.240	1.220
H7	-1.073	-0.620	1.220
H8	1.073	-0.620	1.220

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9381	1.2097	1.2097	1.2097	2.8854	2.8854	2.8854
P2	1.9381		2.5179	2.5179	2.5179	1.4078	1.4078	1.4078
H3	1.2097	2.5179		2.0345	2.0345	3.7692	3.1368	3.1368
H4	1.2097	2.5179	2.0345		2.0345	3.1368	3.1368	3.7692
H5	1.2097	2.5179	2.0345	2.0345		3.1368	3.7692	3.1368
H6	2.8854	1.4078	3.7692	3.1368	3.1368		2.1470	2.1470
H7	2.8854	1.4078	3.1368	3.1368	3.7692	2.1470		2.1470
H8	2.8854	1.4078	3.1368	3.7692	3.1368	2.1470	2.1470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.302	B1	P2	H7	118.302
B1	P2	H8	118.302	P2	B1	H3	103.827
P2	B1	H4	103.827	P2	B1	H5	103.827
H3	B1	H4	114.477	H3	B1	H5	114.477
H4	B1	H5	114.477	H6	P2	H7	99.370
H6	P2	H8	99.370	H7	P2	H8	99.370

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

using model chemistry: mPW1PW91/6-31G*

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	-0.284
2	P	0.145
3	H	-0.015
4	H	-0.015
5	H	-0.015
6	H	0.062
7	H	0.062
8	H	0.062

	x	y	z
x	5.079	0.000	0.000
y	0.000	5.079	-0.000
z	0.000	-0.000	7.085

<r²>	50.927
(<r²>)^1/2	7.136

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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