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	hartrees
Energy at 0K	-369.430819
Energy at 298.15K	-369.437378
HF Energy	-368.903457
Nuclear repulsion energy	59.371749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2532	2532	23.80
2	A₁	2491	2491	47.21
3	A₁	1131	1131	23.25
4	A₁	1050	1050	207.74
5	A₁	533	533	1.35
6	A₂	241	241	0.00
7	E	2572	2572	134.69
7	E	2572	2572	134.69
8	E	2538	2538	1.23
8	E	2538	2538	1.23
9	E	1190	1190	6.59
9	E	1190	1190	6.59
10	E	1162	1162	4.87
10	E	1162	1162	4.87
11	E	858	858	3.65
11	E	858	858	3.65
12	E	390	390	0.80
12	E	390	390	0.80

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.383
P2	0.000	0.000	0.553
H3	0.000	-1.168	-1.666
H4	-1.011	0.584	-1.666
H5	1.011	0.584	-1.666
H6	0.000	1.238	1.203
H7	-1.072	-0.619	1.203
H8	1.072	-0.619	1.203

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9363	1.2017	1.2017	1.2017	2.8670	2.8670	2.8670
P2	1.9363		2.5080	2.5080	2.5080	1.3978	1.3978	1.3978
H3	1.2017	2.5080		2.0228	2.0228	3.7442	3.1118	3.1118
H4	1.2017	2.5080	2.0228		2.0228	3.1118	3.1118	3.7442
H5	1.2017	2.5080	2.0228	2.0228		3.1118	3.7442	3.1118
H6	2.8670	1.3978	3.7442	3.1118	3.1118		2.1435	2.1435
H7	2.8670	1.3978	3.1118	3.1118	3.7442	2.1435		2.1435
H8	2.8670	1.3978	3.1118	3.7442	3.1118	2.1435	2.1435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.704	B1	P2	H7	117.704
B1	P2	H8	117.704	P2	B1	H3	103.632
P2	B1	H4	103.632	P2	B1	H5	103.632
H3	B1	H4	114.625	H3	B1	H5	114.625
H4	B1	H5	114.625	H6	P2	H7	100.125
H6	P2	H8	100.125	H7	P2	H8	100.125

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

using model chemistry: CCSD=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: CCSD=FULL/Def2TZVPP

States and conformations

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