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	hartrees
Energy at 0K	-369.691882
Energy at 298.15K
HF Energy	-369.538529
Nuclear repulsion energy	59.429153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2500	2500	29.87
2	A₁	2479	2479	41.96
3	A₁	1115	1115	17.03
4	A₁	1037	1037	200.98
5	A₁	537	537	2.49
6	A₂	242	242	0.00
7	E	2557	2557	127.83
7	E	2557	2557	127.83
8	E	2509	2509	3.59
8	E	2509	2509	3.59
9	E	1173	1173	7.17
9	E	1173	1173	7.17
10	E	1150	1150	3.13
10	E	1150	1150	3.13
11	E	849	849	4.46
11	E	849	849	4.46
12	E	389	389	0.42
12	E	389	389	0.42

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		1.9297	1.2015	1.2015	1.2015	2.8661	2.8661	2.8661
P2	1.9297		2.5028	2.5028	2.5028	1.4006	1.4006	1.4006
H3	1.2015	2.5028		2.0221	2.0221	3.7440	3.1116	3.1116
H4	1.2015	2.5028	2.0221		2.0221	3.1116	3.1116	3.7440
H5	1.2015	2.5028	2.0221	2.0221		3.1116	3.7440	3.1116
H6	2.8661	1.4006	3.7440	3.1116	3.1116		2.1440	2.1440
H7	2.8661	1.4006	3.1116	3.1116	3.7440	2.1440		2.1440
H8	2.8661	1.4006	3.1116	3.7440	3.1116	2.1440	2.1440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.898	B1	P2	H7	117.898
B1	P2	H8	117.898	P2	B1	H3	103.674
P2	B1	H4	103.674	P2	B1	H5	103.674
H3	B1	H4	114.593	H3	B1	H5	114.593
H4	B1	H5	114.593	H6	P2	H7	99.881
H6	P2	H8	99.881	H7	P2	H8	99.881

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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=FULLultrafine/6-311+G(3df,2p)

States and conformations

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