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	hartrees
Energy at 0K	-369.093449
Energy at 298.15K	-369.100015
HF Energy	-368.852540
Nuclear repulsion energy	58.738832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2531	2390	27.39
2	A₁	2505	2366	56.34
3	A₁	1145	1081	26.84
4	A₁	1061	1002	201.70
5	A₁	519	491	0.01
6	A₂	247	233	0.00
7	E	2591	2447	131.44
7	E	2591	2447	131.44
8	E	2541	2400	20.01
8	E	2541	2400	20.01
9	E	1182	1117	5.43
9	E	1182	1117	5.43
10	E	1145	1081	9.55
10	E	1145	1081	9.55
11	E	884	835	1.91
11	E	884	835	1.91
12	E	401	379	1.58
12	E	401	379	1.58

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.400
P2	0.000	0.000	0.561
H3	0.000	-1.176	-1.689
H4	-1.018	0.588	-1.689
H5	1.018	0.588	-1.689
H6	0.000	1.247	1.219
H7	-1.080	-0.624	1.219
H8	1.080	-0.624	1.219

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9608	1.2108	1.2108	1.2108	2.9011	2.9011	2.9011
P2	1.9608		2.5388	2.5388	2.5388	1.4102	1.4102	1.4102
H3	1.2108	2.5388		2.0365	2.0365	3.7856	3.1515	3.1515
H4	1.2108	2.5388	2.0365		2.0365	3.1515	3.1515	3.7856
H5	1.2108	2.5388	2.0365	2.0365		3.1515	3.7856	3.1515
H6	2.9011	1.4102	3.7856	3.1515	3.1515		2.1599	2.1599
H7	2.9011	1.4102	3.1515	3.1515	3.7856	2.1599		2.1599
H8	2.9011	1.4102	3.1515	3.7856	3.1515	2.1599	2.1599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.838	B1	P2	H7	117.838
B1	P2	H8	117.838	P2	B1	H3	103.824
P2	B1	H4	103.824	P2	B1	H5	103.824
H3	B1	H4	114.479	H3	B1	H5	114.479
H4	B1	H5	114.479	H6	P2	H7	99.956
H6	P2	H8	99.956	H7	P2	H8	99.956

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

using model chemistry: CCSD/6-31G*

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

using model chemistry: CCSD/6-31G*

States and conformations

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