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	hartrees
Energy at 0K	-491.624801
Energy at 298.15K	-491.625530
HF Energy	-491.624801
Nuclear repulsion energy	78.547077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3511	133.35
2	A'	1972	1975	494.95
3	A'	846	848	2.72
4	A'	708	709	296.28
5	A'	433	434	38.35
6	A"	458	459	3.39

Atom	x (Å)	y (Å)
N1	-0.186	1.715
C2	0.000	0.504
S3	0.048	-1.092
H4	0.527	2.449

	N1	C2	S3	H4
N1		1.2256	2.8173	1.0235
C2	1.2256		1.5969	2.0155
S3	2.8173	1.5969		3.5737
H4	1.0235	2.0155	3.5737

Number	Element	Mulliken
1	N	-0.111
2	C	0.040
3	S	-0.062
4	H	0.133

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

using model chemistry: BLYP/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
	1.120	1.598	0.000	1.951
CHELPG
AIM
ESP

	x	y	z
x	2.480	-0.176	0.000
y	-0.176	8.800	0.000
z	0.000	0.000	2.246

<r²>	61.960
(<r²>)^1/2	7.871