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	hartrees
Energy at 0K	-489.070563
Energy at 298.15K	-489.071328
HF Energy	-489.070563
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2539	2539	3.11
2	A'	2337	2337	3.46
3	A'	1015	1015	22.02
4	A'	671	671	1.36
5	A'	436	436	4.76
6	A"	475	475	1.28

Atom	x (Å)	y (Å)
S1	-0.087	-1.018
C2	0.000	0.722
N3	0.018	1.884
H4	1.268	-1.222

	S1	C2	N3	H4
S1		1.7422	2.9043	1.3706
C2	1.7422		1.1625	2.3210
N3	2.9043	1.1625		3.3484
H4	1.3706	2.3210	3.3484

Number	Element	Mulliken
1	S	0.344
2	C	-0.078
3	N	-0.407
4	H	0.142

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

using model chemistry: wB97X-D/3-21G

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
	1.354	-2.735	0.000	3.051
CHELPG
AIM
ESP

	x	y	z
x	3.081	-0.297	0.000
y	-0.297	5.931	0.000
z	0.000	0.000	1.839

<r²>	63.760
(<r²>)^1/2	7.985