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	hartrees
Energy at 0K	-367.765781
Energy at 298.15K
HF Energy	-367.701351
Nuclear repulsion energy	58.961512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2563	2563	26.34
2	A₁	2518	2518	35.50
3	A₁	1133	1133	8.69
4	A₁	1072	1072	192.95
5	A₁	508	508	0.07
6	A₂	237	237	0.00
7	E	2605	2605	100.76
7	E	2605	2605	100.77
8	E	2566	2566	6.82
8	E	2566	2566	6.83
9	E	1189	1189	7.78
9	E	1189	1189	7.78
10	E	1180	1180	5.33
10	E	1180	1180	5.33
11	E	881	881	1.51
11	E	881	881	1.51
12	E	411	411	1.36
12	E	411	411	1.36

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.393
P2	0.000	0.000	0.559
H3	0.000	-1.171	-1.691
H4	-1.014	0.585	-1.691
H5	1.014	0.585	-1.691
H6	0.000	1.239	1.216
H7	-1.073	-0.619	1.216
H8	1.073	-0.619	1.216

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9527	1.2081	1.2081	1.2081	2.8888	2.8888	2.8888
P2	1.9527		2.5369	2.5369	2.5369	1.4024	1.4024	1.4024
H3	1.2081	2.5369		2.0278	2.0278	3.7764	3.1479	3.1479
H4	1.2081	2.5369	2.0278		2.0278	3.1479	3.1479	3.7764
H5	1.2081	2.5369	2.0278	2.0278		3.1479	3.7764	3.1479
H6	2.8888	1.4024	3.7764	3.1479	3.1479		2.1460	2.1460
H7	2.8888	1.4024	3.1479	3.1479	3.7764	2.1460		2.1460
H8	2.8888	1.4024	3.1479	3.7764	3.1479	2.1460	2.1460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.934	B1	P2	H7	117.934
B1	P2	H8	117.934	P2	B1	H3	104.276
P2	B1	H4	104.276	P2	B1	H5	104.276
H3	B1	H4	114.128	H3	B1	H5	114.128
H4	B1	H5	114.128	H6	P2	H7	99.836
H6	P2	H8	99.836	H7	P2	H8	99.836

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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: B2PLYP=FULLultrafine/3-21G*

States and conformations

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