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	hartrees
Energy at 0K	-491.611118
Energy at 298.15K	-491.611756
HF Energy	-491.611118
Nuclear repulsion energy	79.946848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3749	386.85
2	A'	2113	2113	862.67
3	A'	886	886	11.78
4	A'	531	531	166.26
5	A'	407	407	316.32
6	A"	482	482	0.67

Atom	x (Å)	y (Å)
N1	-0.118	1.683
C2	0.000	0.498
S3	0.021	-1.078
H4	0.492	2.479

	N1	C2	S3	H4
N1		1.1913	2.7643	1.0038
C2	1.1913		1.5755	2.0421
S3	2.7643	1.5755		3.5882
H4	1.0038	2.0421	3.5882

Number	Element	Mulliken
1	N	-0.473
2	C	0.166
3	S	0.024
4	H	0.283

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

using model chemistry: M06-2X/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
	1.159	2.111	0.000	2.408
CHELPG
AIM
ESP

	x	y	z
x	2.388	-0.154	0.000
y	-0.154	9.080	0.000
z	0.000	0.000	2.263

<r²>	60.784
(<r²>)^1/2	7.796