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	hartrees
Energy at 0K	-491.559093
Energy at 298.15K	-491.559689
HF Energy	-491.559093
Nuclear repulsion energy	78.334558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2668	2573	4.03
2	A'	2284	2203	21.85
3	A'	960	926	6.94
4	A'	706	681	0.15
5	A'	329	317	3.57
6	A"	393	379	0.67

Atom	x (Å)	y (Å)
S1	-0.069	-1.003
C2	0.000	0.698
N3	-0.025	1.863
H4	1.280	-1.171

	S1	C2	N3	H4
S1		1.7027	2.8667	1.3593
C2	1.7027		1.1653	2.2652
N3	2.8667	1.1653		3.3027
H4	1.3593	2.2652	3.3027

Number	Element	Mulliken
1	S	0.323
2	C	-0.260
3	N	-0.232
4	H	0.168

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

using model chemistry: B3PW91/aug-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
	0.939	-3.432	0.000	3.558
CHELPG
AIM
ESP

	x	y	z
x	4.412	-0.236	0.000
y	-0.236	7.930	0.000
z	0.000	0.000	4.179

<r²>	62.261
(<r²>)^1/2	7.891