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	hartrees
Energy at 0K	-93.347506
Energy at 298.15K	-93.347610
HF Energy	-93.347506
Nuclear repulsion energy	23.796326

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	3363	3323	56.66	33.84	0.22	0.36
2	Σ	2122	2096	0.13	49.14	0.14	0.25
3	Π	736	727	38.05	0.27	0.75	0.86
3	Π	736	727	38.05	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.502
H2	0.000	0.000	-1.578
N3	0.000	0.000	0.656

	C1	H2	N3
C1		1.0754	1.1584
H2	1.0754		2.2338
N3	1.1584	2.2338

Number	Element	Mulliken
1	C	-0.271
2	H	0.210
3	N	0.061

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

using model chemistry: PBEPBE/Def2TZVPP

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>	13.968
(<r²>)^1/2	3.737