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	hartrees
Energy at 0K	-491.625669
Energy at 298.15K	-491.626309
HF Energy	-491.625669
Nuclear repulsion energy	78.708475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2656	2563	1.56
2	A'	2297	2217	16.38
3	A'	980	946	7.44
4	A'	701	676	0.23
5	A'	351	339	4.49
6	A"	418	404	1.65

Atom	x (Å)	y (Å)
S1	-0.071	-0.998
C2	0.000	0.695
N3	-0.018	1.855
H4	1.266	-1.182

	S1	C2	N3	H4
S1		1.6945	2.8535	1.3494
C2	1.6945		1.1602	2.2633
N3	2.8535	1.1602		3.2964
H4	1.3494	2.2633	3.2964

Number	Element	Mulliken
1	S	-0.107
2	C	0.167
3	N	-0.260
4	H	0.200

All results from a given calculation for HSCN (thiocyanic acid)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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
	0.955	-3.198	0.000	3.338
CHELPG
AIM
ESP

	x	y	z
x	3.563	-0.225	0.000
y	-0.225	6.902	0.000
z	0.000	0.000	3.115

<r²>	61.567
(<r²>)^1/2	7.846