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	hartrees
Energy at 0K	-93.449143
Energy at 298.15K	-93.449270
HF Energy	-93.449143
Nuclear repulsion energy	23.988942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3449	3333	50.83	24.01	0.27	0.43
2	Σ	2200	2126	1.59	38.49	0.21	0.35
3	Π	765	740	39.12	0.47	0.75	0.86
3	Π	765	740	39.12	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.498
H2	0.000	0.000	-1.566
N3	0.000	0.000	0.651

	C1	H2	N3
C1		1.0682	1.1489
H2	1.0682		2.2170
N3	1.1489	2.2170

Number	Element	Mulliken
1	C	-0.081
2	H	0.297
3	N	-0.216

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

using model chemistry: B3LYPultrafine/6-311G*

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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<r²>	13.773
(<r²>)^1/2	3.711