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	hartrees
Energy at 0K	-93.439202
Energy at 298.15K	-93.439310
HF Energy	-93.439202
Nuclear repulsion energy	23.759209

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	3443	3330	58.18	33.39	0.23	0.38
2	Σ	2163	2092	0.78	62.36	0.08	0.15
3	Π	736	712	40.16	0.28	0.75	0.86
3	Π	736	712	40.16	0.28	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		1.0749	1.1607
H2	1.0749		2.2356
N3	1.1607	2.2356

Number	Element	Mulliken
1	C	0.339
2	H	0.037
3	N	-0.376

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

using model chemistry: TPSSh/aug-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>	13.975
(<r²>)^1/2	3.738