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	hartrees
Energy at 0K	-369.536437
Energy at 298.15K	-369.542899
HF Energy	-369.536437
Nuclear repulsion energy	58.882276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2436	2396	20.73
2	A₁	2416	2376	69.63
3	A₁	1069	1051	2.97
4	A₁	1006	989	171.94
5	A₁	550	541	5.04
6	A₂	254	250	0.00
7	E	2521	2480	103.10
7	E	2521	2480	103.10
8	E	2429	2389	33.00
8	E	2429	2389	33.01
9	E	1120	1101	7.86
9	E	1120	1101	7.86
10	E	1101	1083	0.90
10	E	1101	1083	0.90
11	E	821	807	3.70
11	E	821	807	3.70
12	E	374	368	0.01
12	E	374	368	0.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.385
P2	0.000	0.000	0.549
H3	0.000	-1.183	-1.675
H4	-1.024	0.591	-1.675
H5	1.024	0.591	-1.675
H6	0.000	1.248	1.236
H7	-1.080	-0.624	1.236
H8	1.080	-0.624	1.236

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9341	1.2181	1.2181	1.2181	2.9022	2.9022	2.9022
P2	1.9341		2.5194	2.5194	2.5194	1.4238	1.4238	1.4238
H3	1.2181	2.5194		2.0490	2.0490	3.7921	3.1547	3.1547
H4	1.2181	2.5194	2.0490		2.0490	3.1547	3.1547	3.7921
H5	1.2181	2.5194	2.0490	2.0490		3.1547	3.7921	3.1547
H6	2.9022	1.4238	3.7921	3.1547	3.1547		2.1608	2.1608
H7	2.9022	1.4238	3.1547	3.1547	3.7921	2.1608		2.1608
H8	2.9022	1.4238	3.1547	3.7921	3.1547	2.1608	2.1608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.814	B1	P2	H7	118.814
B1	P2	H8	118.814	P2	B1	H3	103.789
P2	B1	H4	103.789	P2	B1	H5	103.789
H3	B1	H4	114.506	H3	B1	H5	114.506
H4	B1	H5	114.506	H6	P2	H7	98.717
H6	P2	H8	98.717	H7	P2	H8	98.717

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.272
2	P	0.066
3	H	-0.005
4	H	-0.005
5	H	-0.005
6	H	0.074
7	H	0.074
8	H	0.074

<r²>	51.058
(<r²>)^1/2	7.145

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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