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	hartrees
Energy at 0K	-491.465624
Energy at 298.15K	-491.466396
HF Energy	-491.465624
Nuclear repulsion energy	80.209301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3718	3718	258.37
2	A'	2078	2078	751.74
3	A'	900	900	3.49
4	A'	640	640	315.49
5	A'	465	465	100.00
6	A"	502	502	2.28

Atom	x (Å)	y (Å)
N1	-0.135	1.681
C2	0.000	0.491
S3	0.026	-1.072
H4	0.526	2.435

	N1	C2	S3	H4
N1		1.1977	2.7576	1.0030
C2	1.1977		1.5631	2.0137
S3	2.7576	1.5631		3.5421
H4	1.0030	2.0137	3.5421

Number	Element	Mulliken
1	N	-0.210
2	C	0.142
3	S	-0.160
4	H	0.227

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

using model chemistry: HSEh1PBE/Def2TZVPP

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
	1.134	1.604	0.000	1.964
CHELPG
AIM
ESP

	x	y	z
x	3.454	-0.172	0.000
y	-0.172	9.307	0.000
z	0.000	0.000	3.355

<r²>	60.274
(<r²>)^1/2	7.764