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	hartrees
Energy at 0K	-367.817356
Energy at 298.15K	-367.823640
HF Energy	-367.817356
Nuclear repulsion energy	57.138696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2469	2455	23.85
2	A₁	2275	2262	53.99
3	A₁	1083	1077	59.20
4	A₁	976	970	142.26
5	A₁	395	393	1.48
6	A₂	198	197	0.00
7	E	2557	2543	88.08
7	E	2557	2543	88.10
8	E	2293	2280	34.61
8	E	2293	2280	34.62
9	E	1145	1139	2.80
9	E	1145	1139	2.80
10	E	1121	1115	7.45
10	E	1121	1115	7.45
11	E	840	836	0.50
11	E	840	836	0.50
12	E	367	365	0.08
12	E	367	365	0.08

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.469
P2	0.000	0.000	0.584
H3	0.000	-1.182	-1.736
H4	-1.024	0.591	-1.736
H5	1.024	0.591	-1.736
H6	0.000	1.264	1.266
H7	-1.095	-0.632	1.266
H8	1.095	-0.632	1.266

	B1	P2	H3	H4	H5	H6	H7	H8
B1		2.0525	1.2119	1.2119	1.2119	3.0124	3.0124	3.0124
P2	2.0525		2.6036	2.6036	2.6036	1.4361	1.4361	1.4361
H3	1.2119	2.6036		2.0475	2.0475	3.8721	3.2420	3.2420
H4	1.2119	2.6036	2.0475		2.0475	3.2420	3.2420	3.8721
H5	1.2119	2.6036	2.0475	2.0475		3.2420	3.8721	3.2420
H6	3.0124	1.4361	3.8721	3.2420	3.2420		2.1891	2.1891
H7	3.0124	1.4361	3.2420	3.2420	3.8721	2.1891		2.1891
H8	3.0124	1.4361	3.2420	3.8721	3.2420	2.1891	2.1891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.350	B1	P2	H7	118.350
B1	P2	H8	118.350	P2	B1	H3	102.737
P2	B1	H4	102.737	P2	B1	H5	102.737
H3	B1	H4	115.283	H3	B1	H5	115.283
H4	B1	H5	115.283	H6	P2	H7	99.309
H6	P2	H8	99.309	H7	P2	H8	99.309

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

using model chemistry: BLYP/3-21G

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	-0.430
2	P	0.162
3	H	0.039
4	H	0.039
5	H	0.039
6	H	0.051
7	H	0.051
8	H	0.051

	x	y	z	Total
	0.000	0.000	4.286	4.286
CHELPG
AIM
ESP

<r²>	54.349
(<r²>)^1/2	7.372

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

using model chemistry: BLYP/3-21G

States and conformations

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