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	hartrees
Energy at 0K	-491.417802
Energy at 298.15K	-491.418545
HF Energy	-491.417802
Nuclear repulsion energy	79.405094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3546	190.85
2	A'	1997	1975	628.61
3	A'	866	857	1.08
4	A'	664	656	309.05
5	A'	449	444	51.34
6	A"	472	467	6.06

Atom	x (Å)	y (Å)
N1	-0.168	1.696
C2	0.000	0.496
S3	0.042	-1.082
H4	0.502	2.456

	N1	C2	S3	H4
N1		1.2124	2.7859	1.0126
C2	1.2124		1.5778	2.0231
S3	2.7859	1.5778		3.5669
H4	1.0126	2.0231	3.5669

Number	Element	Mulliken
1	N	-0.120
2	C	-0.114
3	S	0.037
4	H	0.196

All results from a given calculation for HNCS (Isothiocyanic acid)

using model chemistry: PBEPBEultrafine/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.042	1.481	0.000	1.811
CHELPG
AIM
ESP

	x	y	z
x	4.512	-0.239	0.000
y	-0.239	10.111	0.000
z	0.000	0.000	4.471

<r²>	61.342
(<r²>)^1/2	7.832