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	hartrees
Energy at 0K	-93.419438
Energy at 298.15K	-93.419571
HF Energy	-93.419438
Nuclear repulsion energy	24.100692

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	3466	3322	64.82	26.39	0.23	0.38
2	Σ	2225	2133	1.76	63.94	0.07	0.13
3	Π	769	737	35.57	0.29	0.75	0.86
3	Π	769	737	35.57	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.496
H2	0.000	0.000	-1.560
N3	0.000	0.000	0.648

	C1	H2	N3
C1		1.0644	1.1433
H2	1.0644		2.2077
N3	1.1433	2.2077

Number	Element	Mulliken
1	C	-0.398
2	H	0.688
3	N	-0.291

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

using model chemistry: B1B95/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>	13.742
(<r²>)^1/2	3.707