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	hartrees
Energy at 0K	-80.721988
Energy at 298.15K	-80.723120
HF Energy	-80.721988
Nuclear repulsion energy	23.711880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3786	3761	179.60
2	Σ	2823	2804	10.75
3	Σ	1790	1778	45.45
4	Π	714	709	2.01
4	Π	714	709	2.01
5	Π	431	428	103.12
5	Π	431	428	103.12

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.698
N2	0.000	0.000	0.546
H3	0.000	0.000	-1.874
H4	0.000	0.000	1.545

	B1	N2	H3	H4
B1		1.2440	1.1757	2.2430
N2	1.2440		2.4197	0.9991
H3	1.1757	2.4197		3.4188
H4	2.2430	0.9991	3.4188

Number	Element	Mulliken
1	B	-0.070
2	N	-0.040
3	H	-0.077
4	H	0.188

All results from a given calculation for HBNH (Boranimine)

using model chemistry: PBEPBE/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	3.023	0.000	0.000
y	0.000	3.023	-0.000
z	0.000	-0.000	4.688

<r²>	17.684
(<r²>)^1/2	4.205