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	hartrees
Energy at 0K	-490.138685
Energy at 298.15K	-490.139422
HF Energy	-490.138685
Nuclear repulsion energy	80.173270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3627	276.82
2	A'	2066	2066	651.90
3	A'	895	895	2.35
4	A'	612	612	276.81
5	A'	455	455	79.43
6	A"	485	485	5.03

Atom	x (Å)	y (Å)
N1	-0.137	1.680
C2	0.000	0.487
S3	0.029	-1.072
H4	0.495	2.470

	N1	C2	S3	H4
N1		1.2001	2.7567	1.0120
C2	1.2001		1.5597	2.0437
S3	2.7567	1.5597		3.5729
H4	1.0120	2.0437	3.5729

Number	Element	Mulliken
1	N	-0.760
2	C	0.529
3	S	-0.001
4	H	0.233

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

using model chemistry: SVWN/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
	1.035	1.556	0.000	1.869
CHELPG
AIM
ESP

	x	y	z
x	4.209	-0.203	0.000
y	-0.203	9.908	0.000
z	0.000	0.000	4.183

<r²>	60.422
(<r²>)^1/2	7.773