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	hartrees
Energy at 0K	-491.370791
Energy at 298.15K	-491.371528
HF Energy	-491.370791
Nuclear repulsion energy	78.817021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3531	159.38
2	A'	2010	1998	506.44
3	A'	868	863	1.04
4	A'	694	690	290.57
5	A'	437	434	44.06
6	A"	463	461	3.52

Atom	x (Å)	y (Å)
N1	-0.184	1.710
C2	0.000	0.500
S3	0.048	-1.088
H4	0.527	2.444

	N1	C2	S3	H4
N1		1.2234	2.8076	1.0221
C2	1.2234		1.5893	2.0140
S3	2.8076	1.5893		3.5648
H4	1.0221	2.0140	3.5648

Number	Element	Mulliken
1	N	-0.150
2	C	0.066
3	S	-0.061
4	H	0.145

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

using model chemistry: PBEPBEultrafine/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
	1.129	1.630	0.000	1.983
CHELPG
AIM
ESP

	x	y	z
x	2.483	-0.192	0.000
y	-0.192	8.759	0.000
z	0.000	0.000	2.257

<r²>	61.591
(<r²>)^1/2	7.848