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	hartrees
Energy at 0K	-491.637503
Energy at 298.15K	-491.638245
HF Energy	-491.637503
Nuclear repulsion energy	79.446251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3555	226.01
2	A'	2070	1988	647.36
3	A'	877	842	2.80
4	A'	654	628	358.11
5	A'	452	434	70.13
6	A"	482	463	0.55

Atom	x (Å)	y (Å)
N1	-0.150	1.696
C2	0.000	0.498
S3	0.033	-1.082
H4	0.517	2.452

	N1	C2	S3	H4
N1		1.2072	2.7846	1.0075
C2	1.2072		1.5811	2.0205
S3	2.7846	1.5811		3.5670
H4	1.0075	2.0205	3.5670

Number	Element	Mulliken
1	N	-0.514
2	C	0.281
3	S	-0.074
4	H	0.307

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

using model chemistry: B3LYPultrafine/6-31G**

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
	1.208	1.918	0.000	2.267
CHELPG
AIM
ESP

	x	y	z
x	2.497	-0.164	0.000
y	-0.164	8.771	0.000
z	0.000	0.000	2.305

<r²>	61.074
(<r²>)^1/2	7.815