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	hartrees
Energy at 0K	-369.809535
Energy at 298.15K	-369.815974
HF Energy	-369.809535
Nuclear repulsion energy	58.916325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2407	2371	52.62
2	A₁	2386	2349	35.92
3	A₁	1069	1053	10.16
4	A₁	999	984	198.36
5	A₁	507	500	2.12
6	A₂	230	227	0.00
7	E	2467	2429	134.71
7	E	2467	2429	134.71
8	E	2416	2380	4.59
8	E	2416	2380	4.59
9	E	1126	1108	8.06
9	E	1126	1108	8.05
10	E	1103	1086	1.18
10	E	1103	1086	1.19
11	E	816	804	3.40
11	E	816	804	3.39
12	E	376	370	0.06
12	E	376	370	0.06

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.391
P2	0.000	0.000	0.554
H3	0.000	-1.179	-1.674
H4	-1.021	0.590	-1.674
H5	1.021	0.590	-1.674
H6	0.000	1.247	1.223
H7	-1.080	-0.623	1.223
H8	1.080	-0.623	1.223

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9445	1.2128	1.2128	1.2128	2.8958	2.8958	2.8958
P2	1.9445		2.5205	2.5205	2.5205	1.4151	1.4151	1.4151
H3	1.2128	2.5205		2.0425	2.0425	3.7785	3.1410	3.1410
H4	1.2128	2.5205	2.0425		2.0425	3.1410	3.1410	3.7785
H5	1.2128	2.5205	2.0425	2.0425		3.1410	3.7785	3.1410
H6	2.8958	1.4151	3.7785	3.1410	3.1410		2.1596	2.1596
H7	2.8958	1.4151	3.1410	3.1410	3.7785	2.1596		2.1597
H8	2.8958	1.4151	3.1410	3.7785	3.1410	2.1596	2.1597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.219	B1	P2	H7	118.219
B1	P2	H8	118.219	P2	B1	H3	103.499
P2	B1	H4	103.499	P2	B1	H5	103.499
H3	B1	H4	114.726	H3	B1	H5	114.726
H4	B1	H5	114.726	H6	P2	H7	99.476
H6	P2	H8	99.476	H7	P2	H8	99.476

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

using model chemistry: B97D3/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	0.319
2	P	0.280
3	H	-0.173
4	H	-0.173
5	H	-0.173
6	H	-0.027
7	H	-0.027
8	H	-0.027

<r²>	51.383
(<r²>)^1/2	7.168

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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