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	hartrees
Energy at 0K	-491.672496
Energy at 298.15K	-491.673252
HF Energy	-491.672496
Nuclear repulsion energy	79.262369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3652	3544	222.97
2	A'	2028	1968	755.96
3	A'	873	848	1.43
4	A'	676	656	341.07
5	A'	449	435	60.95
6	A"	477	463	4.41

Atom	x (Å)	y (Å)
N1	-0.165	1.700
C2	0.000	0.500
S3	0.040	-1.084
H4	0.515	2.448

	N1	C2	S3	H4
N1		1.2109	2.7913	1.0108
C2	1.2109		1.5847	2.0144
S3	2.7913	1.5847		3.5634
H4	1.0108	2.0144	3.5634

Number	Element	Mulliken
1	N	0.114
2	C	-0.255
3	S	0.162
4	H	-0.021

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

using model chemistry: B3LYP/aug-cc-pVDZ

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
	1.107	1.527	0.000	1.886
CHELPG
AIM
ESP

	x	y	z
x	4.272	-0.230	0.000
y	-0.230	10.019	0.000
z	0.000	0.000	4.227

<r²>	61.638
(<r²>)^1/2	7.851