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	hartrees
Energy at 0K	-491.678266
Energy at 298.15K	-491.679041
HF Energy	-491.678266
Nuclear repulsion energy	80.237181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3728	262.56
2	A'	2076	2076	798.08
3	A'	900	900	3.99
4	A'	638	638	317.29
5	A'	466	466	102.40
6	A"	502	502	2.99

Atom	x (Å)	y (Å)
N1	-0.134	1.680
C2	0.000	0.491
S3	0.026	-1.072
H4	0.526	2.435

	N1	C2	S3	H4
N1		1.1968	2.7566	1.0026
C2	1.1968		1.5629	2.0137
S3	2.7566	1.5629		3.5420
H4	1.0026	2.0137	3.5420

Number	Element	Mulliken
1	N	-0.844
2	C	0.669
3	S	-0.031
4	H	0.206

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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
	1.099	1.565	0.000	1.912
CHELPG
AIM
ESP

	x	y	z
x	4.149	-0.186	0.000
y	-0.186	9.682	0.000
z	0.000	0.000	4.124

<r²>	60.315
(<r²>)^1/2	7.766