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	hartrees
Energy at 0K	-93.399772
Energy at 298.15K	-93.399877
HF Energy	-93.399772
Nuclear repulsion energy	23.870619

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	3389	3337	52.09	33.64	0.24	0.39
2	Σ	2126	2094	0.17	65.49	0.07	0.14
3	Π	732	720	37.20	0.25	0.75	0.86
3	Π	732	720	37.20	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.501
H2	0.000	0.000	-1.572
N3	0.000	0.000	0.654

	C1	H2	N3
C1		1.0705	1.1552
H2	1.0705		2.2256
N3	1.1552	2.2256

Number	Element	Mulliken
1	C	-0.244
2	H	0.525
3	N	-0.281

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

using model chemistry: B97D3/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>	13.916
(<r²>)^1/2	3.730