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	hartrees
Energy at 0K	-93.312824
Energy at 298.15K	-93.312952
HF Energy	-93.312824
Nuclear repulsion energy	23.695244

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	3407	3372	48.63	30.84	0.25	0.41
2	Σ	2118	2097	0.46	35.99	0.20	0.33
3	Π	766	758	29.71	0.00	0.75	0.86
3	Π	766	758	29.71	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.505
H2	0.000	0.000	-1.581
N3	0.000	0.000	0.659

	C1	H2	N3
C1		1.0757	1.1642
H2	1.0757		2.2400
N3	1.1642	2.2400

Number	Element	Mulliken
1	C	-0.018
2	H	0.233
3	N	-0.215

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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>	13.799
(<r²>)^1/2	3.715