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	hartrees
Energy at 0K	-369.644694
Energy at 298.15K	-369.651215
HF Energy	-369.541595
Nuclear repulsion energy	59.209181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2501	2501	32.00
2	A₁	2477	2477	40.61
3	A₁	1113	1113	25.26
4	A₁	1033	1033	198.46
5	A₁	524	524	1.34
6	A₂	241	241	0.00
7	E	2556	2556	134.17
7	E	2556	2556	134.24
8	E	2511	2511	2.51
8	E	2511	2511	2.59
9	E	1172	1172	8.22
9	E	1172	1172	8.22
10	E	1148	1148	2.93
10	E	1147	1147	2.91
11	E	848	848	3.62
11	E	847	847	3.65
12	E	386	386	0.44
12	E	386	386	0.43

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.388
P2	0.000	0.000	0.554
H3	0.000	-1.170	-1.667
H4	-1.013	0.585	-1.667
H5	1.013	0.585	-1.667
H6	0.000	1.242	1.209
H7	-1.075	-0.621	1.209
H8	1.075	-0.621	1.209

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9416	1.2030	1.2030	1.2030	2.8781	2.8781	2.8781
P2	1.9416		2.5101	2.5101	2.5101	1.4038	1.4038	1.4038
H3	1.2030	2.5101		2.0268	2.0268	3.7531	3.1188	3.1188
H4	1.2030	2.5101	2.0268		2.0268	3.1188	3.1188	3.7531
H5	1.2030	2.5101	2.0268	2.0268		3.1188	3.7531	3.1188
H6	2.8781	1.4038	3.7531	3.1188	3.1188		2.1507	2.1507
H7	2.8781	1.4038	3.1188	3.1188	3.7531	2.1507		2.1507
H8	2.8781	1.4038	3.1188	3.7531	3.1188	2.1507	2.1507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.806	B1	P2	H7	117.806
B1	P2	H8	117.806	P2	B1	H3	103.413
P2	B1	H4	103.413	P2	B1	H5	103.413
H3	B1	H4	114.790	H3	B1	H5	114.790
H4	B1	H5	114.790	H6	P2	H7	99.997
H6	P2	H8	99.997	H7	P2	H8	99.997

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

using model chemistry: B2PLYP/daug-cc-pVTZ

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	1.642
2	P	0.378
3	H	-0.437
4	H	-0.437
5	H	-0.437
6	H	-0.237
7	H	-0.237
8	H	-0.237

<r²>	51.169
(<r²>)^1/2	7.153

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

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

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