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	hartrees
Energy at 0K	-491.489629
Energy at 298.15K	-491.490129
HF Energy	-491.489629
Nuclear repulsion energy	76.221287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2444	2444	17.82
2	A'	2164	2164	12.69
3	A'	935	935	15.70
4	A'	619	619	0.24
5	A'	321	321	3.83
6	A"	366	366	0.47

Atom	x (Å)	y (Å)
S1	-0.071	-1.033
C2	0.000	0.727
N3	-0.023	1.913
H4	1.302	-1.223

	S1	C2	N3	H4
S1		1.7623	2.9473	1.3861
C2	1.7623		1.1863	2.3450
N3	2.9473	1.1863		3.4049
H4	1.3861	2.3450	3.4049

Number	Element	Mulliken
1	S	0.285
2	C	-0.102
3	N	-0.286
4	H	0.103

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

using model chemistry: B97D3/6-31G

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
	1.307	-2.971	0.000	3.246
CHELPG
AIM
ESP

	x	y	z
x	3.270	-0.354	0.000
y	-0.354	6.969	0.000
z	0.000	0.000	2.275

<r²>	65.038
(<r²>)^1/2	8.065