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	hartrees
Energy at 0K	-485.983387
Energy at 298.15K	-485.983913
HF Energy	-485.983387
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3052	4.77
2	A'	2387	2387	0.06
3	A'	1109	1109	13.66
4	A'	740	740	0.11
5	A'	351	351	3.57
6	A"	395	395	1.94

Atom	x (Å)	y (Å)
S1	-0.077	-1.021
C2	0.000	0.704
N3	-0.007	1.898
H4	1.277	-1.170

	S1	C2	N3	H4
S1		1.7271	2.9203	1.3618
C2	1.7271		1.1942	2.2680
N3	2.9203	1.1942		3.3263
H4	1.3618	2.2680	3.3263

Number	Element	Mulliken
1	S	0.228
2	C	-0.076
3	N	-0.183
4	H	0.031

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

using model chemistry: wB97X-D/STO-3G

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
	0.898	-2.952	0.000	3.086
CHELPG
AIM
ESP

	x	y	z
x	1.610	-0.356	0.000
y	-0.356	3.884	0.000
z	0.000	0.000	0.545

<r²>	62.147
(<r²>)^1/2	7.883