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	hartrees
Energy at 0K	-93.405741
Energy at 298.15K	-93.405856
HF Energy	-93.405741
Nuclear repulsion energy	23.867980

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	3475	3330	66.18	27.57	0.22	0.37
2	Σ	2213	2120	1.76	61.89	0.08	0.14
3	Π	745	714	37.76	0.33	0.75	0.86
3	Π	745	714	37.76	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.501
H2	0.000	0.000	-1.574
N3	0.000	0.000	0.654

	C1	H2	N3
C1		1.0737	1.1547
H2	1.0737		2.2283
N3	1.1547	2.2283

Number	Element	Mulliken
1	C	0.340
2	H	0.046
3	N	-0.386

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

using model chemistry: mPW1PW91/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>	13.903
(<r²>)^1/2	3.729