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	hartrees
Energy at 0K	-491.651558
Energy at 298.15K	-491.652318
HF Energy	-491.651558
Nuclear repulsion energy	79.592596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3604	3549	176.17
2	A'	1994	1964	644.53
3	A'	867	853	0.89
4	A'	689	679	319.91
5	A'	451	444	46.76
6	A"	474	466	5.46

Atom	x (Å)	y (Å)
N1	-0.167	1.693
C2	0.000	0.495
S3	0.041	-1.079
H4	0.512	2.438

	N1	C2	S3	H4
N1		1.2103	2.7802	1.0081
C2	1.2103		1.5743	2.0098
S3	2.7802	1.5743		3.5486
H4	1.0081	2.0098	3.5486

Number	Element	Mulliken
1	N	-0.096
2	C	-0.130
3	S	0.041
4	H	0.185

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

using model chemistry: B97D3/aug-cc-pVTZ

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
	1.059	1.439	0.000	1.786
CHELPG
AIM
ESP

	x	y	z
x	4.504	-0.234	0.000
y	-0.234	10.014	0.000
z	0.000	0.000	4.464

<r²>	61.048
(<r²>)^1/2	7.813