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	hartrees
Energy at 0K	-93.307220
Energy at 298.15K	-93.307352
HF Energy	-93.307220
Nuclear repulsion energy	23.864727

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	3503	3329	54.55	26.03	0.24	0.38
2	Σ	2238	2127	2.25	34.76	0.24	0.39
3	Π	778	739	37.89	0.09	0.75	0.86
3	Π	778	739	37.89	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.501
H2	0.000	0.000	-1.572
N3	0.000	0.000	0.654

	C1	H2	N3
C1		1.0710	1.1554
H2	1.0710		2.2264
N3	1.1554	2.2264

Number	Element	Mulliken
1	C	0.085
2	H	0.278
3	N	-0.363

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

using model chemistry: PBE1PBE/6-31G*

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>	13.699
(<r²>)^1/2	3.701