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	hartrees
Energy at 0K	-491.346459
Energy at 298.15K	-491.347186
HF Energy	-491.346459
Nuclear repulsion energy	79.028000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3566	177.06
2	A'	2025	1997	528.29
3	A'	866	854	1.36
4	A'	678	669	327.48
5	A'	442	436	44.72
6	A"	465	458	2.37

Atom	x (Å)	y (Å)
N1	-0.180	1.704
C2	0.000	0.498
S3	0.048	-1.086
H4	0.497	2.460

	N1	C2	S3	H4
N1		1.2195	2.7998	1.0150
C2	1.2195		1.5851	2.0244
S3	2.7998	1.5851		3.5751
H4	1.0150	2.0244	3.5751

Number	Element	Mulliken
1	N	-0.496
2	C	0.239
3	S	-0.048
4	H	0.305

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

using model chemistry: PBEPBE/6-31G**

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
	1.170	1.814	0.000	2.159
CHELPG
AIM
ESP

	x	y	z
x	2.548	-0.241	0.000
y	-0.241	8.890	0.000
z	0.000	0.000	2.331

<r²>	61.463
(<r²>)^1/2	7.840