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	hartrees
Energy at 0K	-491.406676
Energy at 298.15K	-491.407445
HF Energy	-491.406676
Nuclear repulsion energy	79.530378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3555	240.53
2	A'	2067	1988	777.16
3	A'	894	860	2.08
4	A'	668	642	329.76
5	A'	453	436	75.01
6	A"	486	468	3.81

Atom	x (Å)	y (Å)
N1	-0.158	1.695
C2	0.000	0.497
S3	0.036	-1.080
H4	0.528	2.436

	N1	C2	S3	H4
N1		1.2080	2.7820	1.0093
C2	1.2080		1.5780	2.0091
S3	2.7820	1.5780		3.5503
H4	1.0093	2.0091	3.5503

Number	Element	Mulliken
1	N	-0.072
2	C	-0.154
3	S	0.189
4	H	0.037

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

using model chemistry: PBE1PBE/aug-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
	1.121	1.557	0.000	1.919
CHELPG
AIM
ESP

	x	y	z
x	4.229	-0.211	0.000
y	-0.211	9.845	0.000
z	0.000	0.000	4.184

<r²>	61.190
(<r²>)^1/2	7.822