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	hartrees
Energy at 0K	-369.243739
Energy at 298.15K	-369.250294
HF Energy	-368.902188
Nuclear repulsion energy	59.239648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2506	2390	27.34
2	A₁	2461	2347	45.19
3	A₁	1123	1071	25.22
4	A₁	1041	993	202.36
5	A₁	538	513	1.31
6	A₂	238	227	0.00
7	E	2541	2424	139.13
7	E	2541	2424	139.13
8	E	2514	2397	0.00
8	E	2514	2397	0.00
9	E	1180	1125	7.34
9	E	1180	1125	7.34
10	E	1155	1102	4.00
10	E	1155	1102	4.00
11	E	855	815	3.58
11	E	855	815	3.58
12	E	389	371	0.79
12	E	389	371	0.79

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.385
P2	0.000	0.000	0.554
H3	0.000	-1.173	-1.669
H4	-1.015	0.586	-1.669
H5	1.015	0.586	-1.669
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		1.9391	1.2064	1.2064	1.2064	2.8728	2.8728	2.8728
P2	1.9391		2.5133	2.5133	2.5133	1.4013	1.4013	1.4013
H3	1.2064	2.5133		2.0310	2.0310	3.7535	3.1186	3.1186
H4	1.2064	2.5133	2.0310		2.0310	3.1186	3.1186	3.7535
H5	1.2064	2.5133	2.0310	2.0310		3.1186	3.7535	3.1186
H6	2.8728	1.4013	3.7535	3.1186	3.1186		2.1482	2.1482
H7	2.8728	1.4013	3.1186	3.1186	3.7535	2.1482		2.1482
H8	2.8728	1.4013	3.1186	3.7535	3.1186	2.1482	2.1482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.738	B1	P2	H7	117.738
B1	P2	H8	117.738	P2	B1	H3	103.610
P2	B1	H4	103.610	P2	B1	H5	103.610
H3	B1	H4	114.641	H3	B1	H5	114.641
H4	B1	H5	114.642	H6	P2	H7	100.083
H6	P2	H8	100.083	H7	P2	H8	100.083

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

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

States and conformations

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