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	hartrees
Energy at 0K	-93.400253
Energy at 298.15K	-93.400392
HF Energy	-93.400253
Nuclear repulsion energy	23.846898

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	3497	3351	65.69	25.09	0.25	0.40
2	Σ	2227	2134	2.56	38.17	0.21	0.34
3	Π	780	747	35.08	0.13	0.75	0.86
3	Π	780	747	35.08	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.501
H2	0.000	0.000	-1.576
N3	0.000	0.000	0.655

	C1	H2	N3
C1		1.0756	1.1555
H2	1.0756		2.2311
N3	1.1555	2.2311

Number	Element	Mulliken
1	C	0.005
2	H	0.113
3	N	-0.118

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

using model chemistry: mPW1PW91/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>	13.731
(<r²>)^1/2	3.706