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	hartrees
Energy at 0K	-491.685612
Energy at 298.15K	-491.686371
HF Energy	-491.685612
Nuclear repulsion energy	79.625193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3532	176.05
2	A'	2046	1971	667.51
3	A'	877	845	1.89
4	A'	683	658	387.88
5	A'	455	438	62.23
6	A"	480	462	2.91

Atom	x (Å)	y (Å)
N1	-0.164	1.691
C2	0.000	0.497
S3	0.041	-1.079
H4	0.498	2.450

	N1	C2	S3	H4
N1		1.2056	2.7779	1.0072
C2	1.2056		1.5765	2.0160
S3	2.7779	1.5765		3.5591
H4	1.0072	2.0160	3.5591

Number	Element	Mulliken
1	N	-0.583
2	C	0.177
3	S	0.043
4	H	0.363

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

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

	x	y	z	Total
	1.243	1.857	0.000	2.235
CHELPG
AIM
ESP

	x	y	z
x	2.411	-0.267	0.000
y	-0.267	9.029	0.000
z	0.000	0.000	2.238

<r²>	60.987
(<r²>)^1/2	7.809