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	hartrees
Energy at 0K	-93.393203
Energy at 298.15K	-93.393322
HF Energy	-93.277384
Nuclear repulsion energy	23.914933

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	3459	3459	69.27	29.93	0.21	0.35
2	Σ	2130	2130	0.21	44.36	0.13	0.23
3	Π	753	753	37.39	0.41	0.75	0.86
3	Π	753	753	37.39	0.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.501
H2	0.000	0.000	-1.566
N3	0.000	0.000	0.653

	C1	H2	N3
C1		1.0650	1.1537
H2	1.0650		2.2187
N3	1.1537	2.2187

Number	Element	Mulliken
1	C	-0.203
2	H	0.219
3	N	-0.015

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

using model chemistry: B2PLYP/Def2TZVPP

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