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	hartrees
Energy at 0K	-491.573698
Energy at 298.15K	-491.574230
HF Energy	-491.573698
Nuclear repulsion energy	77.589376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2567	2546	3.81
2	A'	2189	2171	14.09
3	A'	957	949	9.68
4	A'	660	655	0.05
5	A'	318	315	3.59
6	A"	380	377	1.19

Atom	x (Å)	y (Å)
S1	-0.065	-1.013
C2	0.000	0.704
N3	-0.034	1.882
H4	1.287	-1.200

	S1	C2	N3	H4
S1		1.7180	2.8948	1.3658
C2	1.7180		1.1784	2.2987
N3	2.8948	1.1784		3.3537
H4	1.3658	2.2987	3.3537

Number	Element	Mulliken
1	S	0.090
2	C	0.130
3	N	-0.354
4	H	0.133

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

using model chemistry: BLYP/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
	1.071	-3.099	0.000	3.279
CHELPG
AIM
ESP

	x	y	z
x	3.276	-0.317	0.000
y	-0.317	6.915	0.000
z	0.000	0.000	2.570

<r²>	62.980
(<r²>)^1/2	7.936