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	hartrees
Energy at 0K	-491.498643
Energy at 298.15K	-491.499403
HF Energy	-491.319606
Nuclear repulsion energy	79.717023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3546	251.26
2	A'	2021	1942	720.68
3	A'	874	840	2.11
4	A'	648	623	355.36
5	A'	460	442	74.72
6	A"	487	468	5.10

Atom	x (Å)	y (Å)
N1	-0.158	1.690
C2	0.000	0.495
S3	0.039	-1.078
H4	0.492	2.454

	N1	C2	S3	H4
N1		1.2047	2.7750	1.0037
C2	1.2047		1.5742	2.0196
S3	2.7750	1.5742		3.5615
H4	1.0037	2.0196	3.5615

Number	Element	Mulliken
1	N	-0.094
2	C	-0.163
3	S	0.009
4	H	0.248

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

using model chemistry: B2PLYP/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
	1.051	1.610	0.000	1.923
CHELPG
AIM
ESP

	x	y	z
x	4.445	-0.255	0.000
y	-0.255	10.155	0.000
z	0.000	0.000	4.400

<r²>	61.092
(<r²>)^1/2	7.816