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	hartrees
Energy at 0K	-93.387404
Energy at 298.15K	-93.387524
HF Energy	-93.387404
Nuclear repulsion energy	23.832183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3472	3333	65.57
2	Σ	2211	2122	1.87
3	Π	757	726	50.95
3	Π	756	726	50.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.502
H2	0.000	0.000	-1.573
N3	0.000	0.000	0.655

	C1	H2	N3
C1		1.0710	1.1573
H2	1.0710		2.2282
N3	1.1573	2.2282

Number	Element	Mulliken
1	C	0.067
2	H	0.259
3	N	-0.327

All results from a given calculation for HCN (Hydrogen cyanide)

using model chemistry: B3PW91/6-31+G**

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	1.487	-0.000	0.001
y	-0.000	1.487	0.000
z	0.001	0.000	3.329

<r²>	13.920
(<r²>)^1/2	3.731