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	hartrees
Energy at 0K	-93.437053
Energy at 298.15K	-93.437156
HF Energy	-93.437053
Nuclear repulsion energy	23.827194

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	3448	3346	67.75	28.96	0.23	0.37
2	Σ	2187	2122	1.56	62.33	0.08	0.15
3	Π	730	708	37.72	0.26	0.75	0.86
3	Π	730	708	37.72	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.502
H2	0.000	0.000	-1.576
N3	0.000	0.000	0.655

	C1	H2	N3
C1		1.0745	1.1568
H2	1.0745		2.2314
N3	1.1568	2.2314

Number	Element	Mulliken
1	C	0.381
2	H	-0.094
3	N	-0.287

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

using model chemistry: B3LYPultrafine/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>	14.002
(<r²>)^1/2	3.742