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	hartrees
Energy at 0K	-369.597181
Energy at 298.15K	-369.603702
HF Energy	-369.504891
Nuclear repulsion energy	59.101306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2509	2396	11.51
2	A₁	2504	2391	54.99
3	A₁	1123	1073	19.78
4	A₁	1047	999	202.71
5	A₁	516	493	1.12
6	A₂	244	233	0.00
7	E	2590	2473	110.63
7	E	2590	2473	110.65
8	E	2519	2406	12.36
8	E	2519	2406	12.37
9	E	1181	1127	7.80
9	E	1181	1127	7.80
10	E	1155	1103	4.40
10	E	1155	1103	4.40
11	E	852	814	4.70
11	E	852	814	4.70
12	E	381	364	0.09
12	E	381	364	0.09

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.393
P2	0.000	0.000	0.555
H3	0.000	-1.171	-1.671
H4	-1.014	0.586	-1.671
H5	1.014	0.586	-1.671
H6	0.000	1.239	1.217
H7	-1.073	-0.619	1.217
H8	1.073	-0.619	1.217

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9474	1.2039	1.2039	1.2039	2.8889	2.8889	2.8889
P2	1.9474		2.5149	2.5149	2.5149	1.4046	1.4046	1.4046
H3	1.2039	2.5149		2.0289	2.0289	3.7614	3.1298	3.1298
H4	1.2039	2.5149	2.0289		2.0289	3.1298	3.1298	3.7614
H5	1.2039	2.5149	2.0289	2.0289		3.1298	3.7614	3.1298
H6	2.8889	1.4046	3.7614	3.1298	3.1298		2.1453	2.1453
H7	2.8889	1.4046	3.1298	3.1298	3.7614	2.1453		2.1453
H8	2.8889	1.4046	3.1298	3.7614	3.1298	2.1453	2.1453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.141	B1	P2	H7	118.141
B1	P2	H8	118.141	P2	B1	H3	103.352
P2	B1	H4	103.352	P2	B1	H5	103.352
H3	B1	H4	114.835	H3	B1	H5	114.835
H4	B1	H5	114.835	H6	P2	H7	99.575
H6	P2	H8	99.575	H7	P2	H8	99.575

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.127
2	P	-0.033
3	H	-0.051
4	H	-0.051
5	H	-0.051
6	H	0.104
7	H	0.104
8	H	0.104

<r²>	50.933
(<r²>)^1/2	7.137

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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