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	hartrees
Energy at 0K	-93.439601
Energy at 298.15K	-93.439708
HF Energy	-93.439601
Nuclear repulsion energy	23.763818

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	3440	3440	58.00	32.99	0.25	0.39
2	Σ	2163	2163	0.76	66.64	0.07	0.12
3	Π	734	734	39.86	0.20	0.75	0.86
3	Π	734	734	39.86	0.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.504
H2	0.000	0.000	-1.578
N3	0.000	0.000	0.657

	C1	H2	N3
C1		1.0740	1.1606
H2	1.0740		2.2346
N3	1.1606	2.2346

Number	Element	Mulliken
1	C	0.329
2	H	-0.191
3	N	-0.139

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

using model chemistry: TPSSh/daug-cc-pVDZ

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>	13.973
(<r²>)^1/2	3.738