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	hartrees
Energy at 0K	-369.755456
Energy at 298.15K
HF Energy	-369.546114
Nuclear repulsion energy	59.388384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2500	2500	30.89
2	A₁	2479	2479	40.18
3	A₁	1113	1113	17.88
4	A₁	1037	1037	202.03
5	A₁	533	533	2.24
6	A₂	243	243	0.00
7	E	2556	2556	130.80
7	E	2556	2556	130.80
8	E	2510	2510	3.09
8	E	2510	2510	3.09
9	E	1172	1172	8.10
9	E	1172	1172	8.11
10	E	1149	1149	2.80
10	E	1149	1149	2.81
11	E	848	848	4.08
11	E	848	848	4.08
12	E	386	386	0.43
12	E	386	386	0.43

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.380
P2	0.000	0.000	0.551
H3	0.000	-1.169	-1.664
H4	-1.012	0.584	-1.664
H5	1.012	0.584	-1.664
H6	0.000	1.239	1.207
H7	-1.073	-0.619	1.207
H8	1.073	-0.619	1.207

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9316	1.2024	1.2024	1.2024	2.8679	2.8679	2.8679
P2	1.9316		2.5043	2.5043	2.5043	1.4011	1.4011	1.4011
H3	1.2024	2.5043		2.0241	2.0241	3.7458	3.1128	3.1128
H4	1.2024	2.5043	2.0241		2.0241	3.1128	3.1128	3.7458
H5	1.2024	2.5043	2.0241	2.0241		3.1128	3.7458	3.1128
H6	2.8679	1.4011	3.7458	3.1128	3.1128		2.1452	2.1452
H7	2.8679	1.4011	3.1128	3.1128	3.7458	2.1452		2.1452
H8	2.8679	1.4011	3.1128	3.7458	3.1128	2.1452	2.1452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.875	B1	P2	H7	117.875
B1	P2	H8	117.875	P2	B1	H3	103.629
P2	B1	H4	103.629	P2	B1	H5	103.629
H3	B1	H4	114.627	H3	B1	H5	114.627
H4	B1	H5	114.627	H6	P2	H7	99.910
H6	P2	H8	99.910	H7	P2	H8	99.910

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pCVTZ

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	0.786
2	P	0.102
3	H	-0.295
4	H	-0.295
5	H	-0.295
6	H	-0.001
7	H	-0.001
8	H	-0.001

<r²>	50.942
(<r²>)^1/2	7.137

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pCVTZ

States and conformations

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