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	hartrees
Energy at 0K	-490.074126
Energy at 298.15K	-490.074864
HF Energy	-490.074126
Nuclear repulsion energy	79.959105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3610	281.72
2	A'	2097	2066	535.34
3	A'	890	877	2.79
4	A'	607	598	278.60
5	A'	460	453	89.68
6	A"	492	485	2.78

Atom	x (Å)	y (Å)
N1	-0.147	1.684
C2	0.000	0.489
S3	0.034	-1.075
H4	0.475	2.481

	N1	C2	S3	H4
N1		1.2035	2.7644	1.0109
C2	1.2035		1.5644	2.0478
S3	2.7644	1.5644		3.5832
H4	1.0109	2.0478	3.5832

Number	Element	Mulliken
1	N	-0.485
2	C	0.372
3	S	-0.223
4	H	0.335

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

using model chemistry: SVWN/6-31G(2df,p)

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
	1.025	1.886	0.000	2.146
CHELPG
AIM
ESP

	x	y	z
x	3.082	-0.149	0.000
y	-0.149	8.866	0.000
z	0.000	0.000	2.969

<r²>	60.321
(<r²>)^1/2	7.767