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	hartrees
Energy at 0K	-369.692696
Energy at 298.15K	-369.699246
HF Energy	-369.539450
Nuclear repulsion energy	59.423458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2509	2509	29.59
2	A₁	2485	2485	42.20
3	A₁	1116	1116	12.70
4	A₁	1041	1041	209.57
5	A₁	536	536	2.66
6	A₂	244	244	0.00
7	E	2564	2564	129.13
7	E	2564	2564	129.15
8	E	2516	2516	4.08
8	E	2516	2516	4.09
9	E	1175	1175	7.32
9	E	1175	1175	7.32
10	E	1152	1152	3.37
10	E	1152	1152	3.37
11	E	849	849	4.27
11	E	849	849	4.27
12	E	389	389	0.43
12	E	389	389	0.43

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.379
P2	0.000	0.000	0.551
H3	0.000	-1.167	-1.663
H4	-1.011	0.584	-1.663
H5	1.011	0.584	-1.663
H6	0.000	1.238	1.206
H7	-1.072	-0.619	1.206
H8	1.072	-0.619	1.206

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9302	1.2015	1.2015	1.2015	2.8661	2.8661	2.8661
P2	1.9302		2.5034	2.5034	2.5034	1.4004	1.4004	1.4004
H3	1.2015	2.5034		2.0221	2.0221	3.7441	3.1117	3.1117
H4	1.2015	2.5034	2.0221		2.0221	3.1117	3.1117	3.7441
H5	1.2015	2.5034	2.0221	2.0221		3.1117	3.7441	3.1117
H6	2.8661	1.4004	3.7441	3.1117	3.1117		2.1441	2.1441
H7	2.8661	1.4004	3.1117	3.1117	3.7441	2.1441		2.1441
H8	2.8661	1.4004	3.1117	3.7441	3.1117	2.1441	2.1441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.876	B1	P2	H7	117.876
B1	P2	H8	117.876	P2	B1	H3	103.683
P2	B1	H4	103.683	P2	B1	H5	103.683
H3	B1	H4	114.586	H3	B1	H5	114.586
H4	B1	H5	114.586	H6	P2	H7	99.908
H6	P2	H8	99.908	H7	P2	H8	99.908

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

using model chemistry: B2PLYP=FULL/Def2TZVPP

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

using model chemistry: B2PLYP=FULL/Def2TZVPP

States and conformations

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