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	hartrees
Energy at 0K	-369.786521
Energy at 298.15K	-369.793016
HF Energy	-369.786521
Nuclear repulsion energy	58.752230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2491	2387	1.70
2	A₁	2486	2382	89.46
3	A₁	1118	1071	2.99
4	A₁	1050	1006	225.82
5	A₁	499	478	0.48
6	A₂	245	235	0.00
7	E	2567	2459	138.33
7	E	2567	2459	138.33
8	E	2500	2395	27.19
8	E	2500	2395	27.20
9	E	1168	1119	10.17
9	E	1168	1119	10.17
10	E	1148	1099	3.54
10	E	1148	1099	3.54
11	E	855	819	3.18
11	E	855	819	3.18
12	E	386	369	0.40
12	E	386	369	0.40

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.402
P2	0.000	0.000	0.558
H3	0.000	-1.175	-1.686
H4	-1.017	0.587	-1.686
H5	1.017	0.587	-1.686
H6	0.000	1.241	1.230
H7	-1.075	-0.621	1.230
H8	1.075	-0.621	1.230

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9605	1.2087	1.2087	1.2087	2.9105	2.9105	2.9105
P2	1.9605		2.5334	2.5334	2.5334	1.4115	1.4115	1.4115
H3	1.2087	2.5334		2.0350	2.0350	3.7873	3.1573	3.1573
H4	1.2087	2.5334	2.0350		2.0350	3.1573	3.1573	3.7873
H5	1.2087	2.5334	2.0350	2.0350		3.1573	3.7873	3.1573
H6	2.9105	1.4115	3.7873	3.1573	3.1573		2.1499	2.1499
H7	2.9105	1.4115	3.1573	3.1573	3.7873	2.1499		2.1499
H8	2.9105	1.4115	3.1573	3.7873	3.1573	2.1499	2.1499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.431	B1	P2	H7	118.431
B1	P2	H8	118.431	P2	B1	H3	103.589
P2	B1	H4	103.589	P2	B1	H5	103.589
H3	B1	H4	114.657	H3	B1	H5	114.657
H4	B1	H5	114.657	H6	P2	H7	99.206
H6	P2	H8	99.206	H7	P2	H8	99.206

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

using model chemistry: B3LYPultrafine/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	-0.181
2	P	0.145
3	H	-0.038
4	H	-0.038
5	H	-0.038
6	H	0.051
7	H	0.051
8	H	0.051

<r²>	51.526
(<r²>)^1/2	7.178

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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