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	hartrees
Energy at 0K	-93.462750
Energy at 298.15K	-93.462877
HF Energy	-93.462750
Nuclear repulsion energy	24.048136

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	3443	3331	65.81	26.83	0.24	0.38
2	Σ	2200	2128	1.53	64.57	0.07	0.13
3	Π	760	735	36.10	0.34	0.75	0.86
3	Π	760	735	36.10	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.497
H2	0.000	0.000	-1.563
N3	0.000	0.000	0.649

	C1	H2	N3
C1		1.0656	1.1460
H2	1.0656		2.2117
N3	1.1460	2.2117

Number	Element	Mulliken
1	C	-0.334
2	H	0.613
3	N	-0.279

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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>	13.852
(<r²>)^1/2	3.722