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	hartrees
Energy at 0K	-93.404893
Energy at 298.15K	-93.405019
HF Energy	-93.404893
Nuclear repulsion energy	23.977972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3456	3327	50.06
2	Σ	2205	2123	1.58
3	Π	764	736	39.56
3	Π	764	736	39.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.498
H2	0.000	0.000	-1.567
N3	0.000	0.000	0.651

	C1	H2	N3
C1		1.0691	1.1493
H2	1.0691		2.2184
N3	1.1493	2.2184

Number	Element	Mulliken
1	C	-0.062
2	H	0.309
3	N	-0.247

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

using model chemistry: B3PW91/6-311G*

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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	x	y	z
x	1.306	0.000	-0.000
y	0.000	1.305	-0.000
z	-0.000	-0.000	3.027

<r²>	13.737
(<r²>)^1/2	3.706