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	hartrees
Energy at 0K	-365.629150
Energy at 298.15K	-365.635656
HF Energy	-365.629150
Nuclear repulsion energy	58.954676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2875	2566	9.33
2	A₁	2816	2513	7.02
3	A₁	1350	1205	79.25
4	A₁	1187	1059	204.76
5	A₁	559	499	1.76
6	A₂	175	156	0.00
7	E	3046	2719	24.50
7	E	3046	2719	24.50
8	E	2871	2562	1.28
8	E	2871	2562	1.28
9	E	1429	1275	5.79
9	E	1429	1275	5.79
10	E	1309	1168	15.81
10	E	1309	1168	15.82
11	E	1010	901	0.33
11	E	1010	901	0.33
12	E	452	404	0.60
12	E	452	404	0.60

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.415
P2	0.000	0.000	0.564
H3	0.000	-1.136	-1.696
H4	-0.983	0.568	-1.696
H5	0.983	0.568	-1.696
H6	0.000	1.231	1.232
H7	-1.066	-0.616	1.232
H8	1.066	-0.616	1.232

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9789	1.1699	1.1699	1.1699	2.9193	2.9193	2.9193
P2	1.9789		2.5293	2.5293	2.5293	1.4006	1.4006	1.4006
H3	1.1699	2.5293		1.9670	1.9670	3.7650	3.1593	3.1593
H4	1.1699	2.5293	1.9670		1.9670	3.1593	3.1593	3.7650
H5	1.1699	2.5293	1.9670	1.9670		3.1593	3.7650	3.1593
H6	2.9193	1.4006	3.7650	3.1593	3.1593		2.1322	2.1322
H7	2.9193	1.4006	3.1593	3.1593	3.7650	2.1322		2.1322
H8	2.9193	1.4006	3.1593	3.7650	3.1593	2.1322	2.1322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.492	B1	P2	H7	118.492
B1	P2	H8	118.492	P2	B1	H3	103.903
P2	B1	H4	103.903	P2	B1	H5	103.903
H3	B1	H4	114.419	H3	B1	H5	114.419
H4	B1	H5	114.418	H6	P2	H7	99.129
H6	P2	H8	99.129	H7	P2	H8	99.129

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

using model chemistry: B3LYP/STO-3G

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	-0.164
2	P	0.496
3	H	-0.088
4	H	-0.088
5	H	-0.088
6	H	-0.022
7	H	-0.022
8	H	-0.022

<r²>	50.473
(<r²>)^1/2	7.104

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

using model chemistry: B3LYP/STO-3G

States and conformations

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