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	hartrees
Energy at 0K	-491.585255
Energy at 298.15K	-491.585983
HF Energy	-491.585255
Nuclear repulsion energy	79.197570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3626	3564	183.73
2	A'	2002	1968	640.38
3	A'	865	850	1.24
4	A'	685	673	329.94
5	A'	439	432	46.25
6	A"	462	454	6.02

Atom	x (Å)	y (Å)
N1	-0.186	1.701
C2	0.000	0.496
S3	0.051	-1.084
H4	0.484	2.458

	N1	C2	S3	H4
N1		1.2192	2.7943	1.0113
C2	1.2192		1.5801	2.0211
S3	2.7943	1.5801		3.5679
H4	1.0113	2.0211	3.5679

Number	Element	Mulliken
1	N	-0.393
2	C	0.033
3	S	0.033
4	H	0.327

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

using model chemistry: B97D3/6-31+G**

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
	1.231	1.527	0.000	1.961
CHELPG
AIM
ESP

	x	y	z
x	3.124	-0.437	0.000
y	-0.437	9.844	0.000
z	0.000	0.000	3.058

<r²>	61.582
(<r²>)^1/2	7.847