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	hartrees
Energy at 0K	-369.253743
Energy at 298.15K	-369.260290
HF Energy	-368.903533
Nuclear repulsion energy	59.229420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2521	2521	24.33
2	A₁	2475	2475	47.16
3	A₁	1126	1126	21.95
4	A₁	1047	1047	211.22
5	A₁	531	531	1.20
6	A₂	241	241	0.00
7	E	2558	2558	138.35
7	E	2558	2558	138.35
8	E	2527	2527	0.41
8	E	2527	2527	0.41
9	E	1183	1183	7.73
9	E	1183	1183	7.73
10	E	1160	1160	4.22
10	E	1160	1160	4.22
11	E	854	854	3.36
11	E	854	854	3.36
12	E	387	387	0.82
12	E	387	387	0.82

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.386
P2	0.000	0.000	0.555
H3	0.000	-1.172	-1.670
H4	-1.015	0.586	-1.670
H5	1.015	0.586	-1.670
H6	0.000	1.240	1.206
H7	-1.074	-0.620	1.206
H8	1.074	-0.620	1.206

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9410	1.2062	1.2062	1.2062	2.8730	2.8730	2.8730
P2	1.9410		2.5146	2.5146	2.5146	1.4003	1.4003	1.4003
H3	1.2062	2.5146		2.0306	2.0306	3.7532	3.1186	3.1186
H4	1.2062	2.5146	2.0306		2.0306	3.1186	3.1186	3.7532
H5	1.2062	2.5146	2.0306	2.0306		3.1186	3.7532	3.1186
H6	2.8730	1.4003	3.7532	3.1186	3.1186		2.1475	2.1475
H7	2.8730	1.4003	3.1186	3.1186	3.7532	2.1475		2.1475
H8	2.8730	1.4003	3.1186	3.7532	3.1186	2.1475	2.1475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.693	B1	P2	H7	117.693
B1	P2	H8	117.693	P2	B1	H3	103.599
P2	B1	H4	103.599	P2	B1	H5	103.599
H3	B1	H4	114.650	H3	B1	H5	114.650
H4	B1	H5	114.650	H6	P2	H7	100.139
H6	P2	H8	100.139	H7	P2	H8	100.139

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

using model chemistry: CCSD/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/Def2TZVPP

States and conformations

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