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	hartrees
Energy at 0K	-491.709993
Energy at 298.15K	-491.710765
HF Energy	-491.709993
Nuclear repulsion energy	79.914847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3659	209.53
2	A'	2035	2035	676.45
3	A'	882	882	1.74
4	A'	670	670	335.29
5	A'	463	463	67.79
6	A"	491	491	3.65

Atom	x (Å)	y (Å)
N1	-0.157	1.687
C2	0.000	0.492
S3	0.037	-1.075
H4	0.512	2.438

	N1	C2	S3	H4
N1		1.2044	2.7682	1.0065
C2	1.2044		1.5677	2.0124
S3	2.7682	1.5677		3.5454
H4	1.0065	2.0124	3.5454

Number	Element	Mulliken
1	N	-0.186
2	C	0.117
3	S	-0.157
4	H	0.225

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

using model chemistry: TPSSh/Def2TZVPP

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
	1.119	1.576	0.000	1.933
CHELPG
AIM
ESP

	x	y	z
x	3.472	-0.219	0.000
y	-0.219	9.385	0.000
z	0.000	0.000	3.357

<r²>	60.563
(<r²>)^1/2	7.782