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	hartrees
Energy at 0K	-93.315736
Energy at 298.15K	-93.315874
HF Energy	-93.315736
Nuclear repulsion energy	23.825768

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	3490	3355	66.84	25.42	0.25	0.40
2	Σ	2225	2140	2.49	38.24	0.21	0.35
3	Π	778	748	35.11	0.11	0.75	0.86
3	Π	778	748	35.11	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.501
H2	0.000	0.000	-1.578
N3	0.000	0.000	0.655

	C1	H2	N3
C1		1.0771	1.1564
H2	1.0771		2.2335
N3	1.1564	2.2335

Number	Element	Mulliken
1	C	0.001
2	H	0.113
3	N	-0.114

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

using model chemistry: PBE1PBE/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>	13.759
(<r²>)^1/2	3.709