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	hartrees
Energy at 0K	-369.256572
Energy at 298.15K
HF Energy	-368.909102
Nuclear repulsion energy	59.196350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2522	2401	23.67
2	A₁	2476	2358	47.44
3	A₁	1126	1072	24.29
4	A₁	1045	995	212.00
5	A₁	527	501	0.92
6	A₂	238	227	0.00
7	E	2562	2439	133.40
7	E	2562	2439	133.40
8	E	2530	2409	0.90
8	E	2530	2409	0.90
9	E	1185	1129	7.75
9	E	1185	1129	7.75
10	E	1161	1106	4.36
10	E	1161	1106	4.36
11	E	854	813	3.05
11	E	854	813	3.05
12	E	384	366	0.91
12	E	384	366	0.91

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.388
P2	0.000	0.000	0.556
H3	0.000	-1.172	-1.671
H4	-1.015	0.586	-1.671
H5	1.015	0.586	-1.671
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		1.9439	1.2056	1.2056	1.2056	2.8753	2.8753	2.8753
P2	1.9439		2.5164	2.5164	2.5164	1.4000	1.4000	1.4000
H3	1.2056	2.5164		2.0298	2.0298	3.7542	3.1202	3.1202
H4	1.2056	2.5164	2.0298		2.0298	3.1202	3.1202	3.7542
H5	1.2056	2.5164	2.0298	2.0298		3.1202	3.7542	3.1202
H6	2.8753	1.4000	3.7542	3.1202	3.1202		2.1473	2.1473
H7	2.8753	1.4000	3.1202	3.1202	3.7542	2.1473		2.1473
H8	2.8753	1.4000	3.1202	3.7542	3.1202	2.1473	2.1473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.681	B1	P2	H7	117.681
B1	P2	H8	117.681	P2	B1	H3	103.574
P2	B1	H4	103.574	P2	B1	H5	103.574
H3	B1	H4	114.669	H3	B1	H5	114.669
H4	B1	H5	114.669	H6	P2	H7	100.153
H6	P2	H8	100.153	H7	P2	H8	100.153

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

using model chemistry: CCD/cc-pV(T+d)Z

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: CCD/cc-pV(T+d)Z

States and conformations

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