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	hartrees
Energy at 0K	-369.587125
Energy at 298.15K	-369.593573
HF Energy	-369.587125
Nuclear repulsion energy	59.124290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2409	2382	21.92
2	A₁	2383	2356	52.41
3	A₁	1046	1034	4.01
4	A₁	977	966	169.73
5	A₁	556	550	6.67
6	A₂	239	236	0.00
7	E	2491	2463	95.24
7	E	2491	2463	95.24
8	E	2395	2368	11.03
8	E	2395	2368	11.03
9	E	1103	1091	5.09
9	E	1103	1091	5.10
10	E	1083	1071	1.29
10	E	1083	1071	1.29
11	E	801	792	4.34
11	E	801	792	4.34
12	E	371	367	0.00
12	E	371	367	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.376
P2	0.000	0.000	0.547
H3	0.000	-1.179	-1.664
H4	-1.021	0.590	-1.664
H5	1.021	0.590	-1.664
H6	0.000	1.250	1.225
H7	-1.083	-0.625	1.225
H8	1.083	-0.625	1.225

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9230	1.2137	1.2137	1.2137	2.8859	2.8859	2.8859
P2	1.9230		2.5052	2.5052	2.5052	1.4221	1.4221	1.4221
H3	1.2137	2.5052		2.0424	2.0424	3.7741	3.1340	3.1340
H4	1.2137	2.5052	2.0424		2.0424	3.1340	3.1340	3.7741
H5	1.2137	2.5052	2.0424	2.0424		3.1340	3.7741	3.1340
H6	2.8859	1.4221	3.7741	3.1340	3.1340		2.1651	2.1651
H7	2.8859	1.4221	3.1340	3.1340	3.7741	2.1651		2.1651
H8	2.8859	1.4221	3.1340	3.7741	3.1340	2.1651	2.1651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.479	B1	P2	H7	118.479
B1	P2	H8	118.479	P2	B1	H3	103.696
P2	B1	H4	103.696	P2	B1	H5	103.696
H3	B1	H4	114.576	H3	B1	H5	114.576
H4	B1	H5	114.576	H6	P2	H7	99.146
H6	P2	H8	99.146	H7	P2	H8	99.146

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.161
2	P	0.272
3	H	-0.129
4	H	-0.129
5	H	-0.129
6	H	-0.016
7	H	-0.016
8	H	-0.016

<r²>	50.993
(<r²>)^1/2	7.141

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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