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	hartrees
Energy at 0K	-369.846450
Energy at 298.15K
HF Energy	-369.846450
Nuclear repulsion energy	59.233011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2458	2458	0.84
2	A₁	2454	2454	75.02
3	A₁	1102	1102	13.71
4	A₁	1028	1028	200.67
5	A₁	522	522	2.42
6	A₂	238	238	0.00
7	E	2528	2528	125.95
7	E	2528	2528	125.95
8	E	2464	2464	7.45
8	E	2464	2464	7.46
9	E	1157	1157	7.55
9	E	1157	1157	7.55
10	E	1132	1132	2.48
10	E	1132	1132	2.48
11	E	839	839	4.41
11	E	839	839	4.41
12	E	386	386	0.28
12	E	386	386	0.28

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.383
P2	0.000	0.000	0.552
H3	0.000	-1.170	-1.669
H4	-1.013	0.585	-1.669
H5	1.013	0.585	-1.669
H6	0.000	1.242	1.213
H7	-1.075	-0.621	1.213
H8	1.075	-0.621	1.213

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9352	1.2041	1.2041	1.2041	2.8780	2.8780	2.8780
P2	1.9352		2.5107	2.5107	2.5107	1.4066	1.4066	1.4066
H3	1.2041	2.5107		2.0257	2.0257	3.7582	3.1254	3.1254
H4	1.2041	2.5107	2.0257		2.0257	3.1254	3.1254	3.7582
H5	1.2041	2.5107	2.0257	2.0257		3.1254	3.7582	3.1254
H6	2.8780	1.4066	3.7582	3.1254	3.1254		2.1503	2.1503
H7	2.8780	1.4066	3.1254	3.1254	3.7582	2.1503		2.1503
H8	2.8780	1.4066	3.1254	3.7582	3.1254	2.1503	2.1503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.039	B1	P2	H7	118.039
B1	P2	H8	118.039	P2	B1	H3	103.761
P2	B1	H4	103.761	P2	B1	H5	103.761
H3	B1	H4	114.527	H3	B1	H5	114.527
H4	B1	H5	114.527	H6	P2	H7	99.703
H6	P2	H8	99.703	H7	P2	H8	99.703

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

using model chemistry: B3LYPultrafine/aug-cc-pCVTZ

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	0.792
2	P	0.087
3	H	-0.289
4	H	-0.289
5	H	-0.289
6	H	-0.004
7	H	-0.004
8	H	-0.004

<r²>	51.093
(<r²>)^1/2	7.148

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

using model chemistry: B3LYPultrafine/aug-cc-pCVTZ

States and conformations

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