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	hartrees
Energy at 0K	-491.301145
Energy at 298.15K	-491.301725
HF Energy	-491.301145
Nuclear repulsion energy	76.994891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2539	2429	8.07
2	A'	2281	2182	13.28
3	A'	966	924	19.10
4	A'	661	633	0.94
5	A'	345	330	4.60
6	A"	389	373	0.95

Atom	x (Å)	y (Å)
S1	-0.073	-1.023
C2	0.000	0.721
N3	-0.017	1.893
H4	1.290	-1.219

	S1	C2	N3	H4
S1		1.7448	2.9165	1.3772
C2	1.7448		1.1728	2.3296
N3	2.9165	1.1728		3.3758
H4	1.3772	2.3296	3.3758

Number	Element	Mulliken
1	S	0.300
2	C	-0.126
3	N	-0.289
4	H	0.115

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

using model chemistry: HSEh1PBE/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
	1.381	-2.994	0.000	3.297
CHELPG
AIM
ESP

	x	y	z
x	3.226	-0.346	0.000
y	-0.346	6.651	0.000
z	0.000	0.000	2.243

<r²>	64.180
(<r²>)^1/2	8.011