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	hartrees
Energy at 0K	-369.624790
Energy at 298.15K	-369.631262
HF Energy	-369.624790
Nuclear repulsion energy	58.885462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2460	2460	41.86
2	A₁	2446	2446	35.17
3	A₁	1074	1074	19.85
4	A₁	993	993	171.68
5	A₁	551	551	3.34
6	A₂	234	234	0.00
7	E	2538	2538	122.43
7	E	2538	2538	122.51
8	E	2475	2475	5.45
8	E	2475	2475	5.46
9	E	1131	1131	5.94
9	E	1131	1131	5.94
10	E	1110	1110	1.47
10	E	1110	1110	1.47
11	E	821	821	3.64
11	E	821	821	3.63
12	E	369	369	0.04
12	E	369	369	0.04

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.386
P2	0.000	0.000	0.552
H3	0.000	-1.183	-1.671
H4	-1.024	0.591	-1.671
H5	1.024	0.591	-1.671
H6	0.000	1.255	1.221
H7	-1.087	-0.627	1.221
H8	1.087	-0.627	1.221

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9381	1.2166	1.2166	1.2166	2.8936	2.8936	2.8936
P2	1.9381		2.5179	2.5179	2.5179	1.4220	1.4220	1.4220
H3	1.2166	2.5179		2.0487	2.0487	3.7823	3.1391	3.1391
H4	1.2166	2.5179	2.0487		2.0487	3.1391	3.1391	3.7823
H5	1.2166	2.5179	2.0487	2.0487		3.1391	3.7823	3.1391
H6	2.8936	1.4220	3.7823	3.1391	3.1391		2.1731	2.1731
H7	2.8936	1.4220	3.1391	3.1391	3.7823	2.1731		2.1731
H8	2.8936	1.4220	3.1391	3.7823	3.1391	2.1731	2.1731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.082	B1	P2	H7	118.082
B1	P2	H8	118.082	P2	B1	H3	103.531
P2	B1	H4	103.531	P2	B1	H5	103.531
H3	B1	H4	114.701	H3	B1	H5	114.701
H4	B1	H5	114.701	H6	P2	H7	99.649
H6	P2	H8	99.649	H7	P2	H8	99.649

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

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	-1.829
2	P	-1.030
3	H	0.528
4	H	0.528
5	H	0.528
6	H	0.425
7	H	0.425
8	H	0.425

	x	y	z	Total
	0.000	0.000	4.039	4.039
CHELPG
AIM
ESP

	x	y	z
x	6.489	0.000	0.000
y	0.000	6.489	-0.000
z	0.000	-0.000	8.817

<r²>	51.330
(<r²>)^1/2	7.164

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

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