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	hartrees
Energy at 0K	-485.804313
Energy at 298.15K	-485.804845
HF Energy	-485.804313
Nuclear repulsion energy	77.224368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2991	2641	4.77
2	A'	2379	2101	0.43
3	A'	1100	971	13.04
4	A'	743	656	0.25
5	A'	355	313	3.63
6	A"	397	351	1.64

Atom	x (Å)	y (Å)
S1	-0.075	-1.018
C2	0.000	0.699
N3	-0.012	1.894
H4	1.281	-1.167

	S1	C2	N3	H4
S1		1.7182	2.9130	1.3640
C2	1.7182		1.1958	2.2633
N3	2.9130	1.1958		3.3235
H4	1.3640	2.2633	3.3235

Number	Element	Mulliken
1	S	0.221
2	C	-0.076
3	N	-0.184
4	H	0.039

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

using model chemistry: HSEh1PBE/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
	0.920	-2.985	0.000	3.124
CHELPG
AIM
ESP

	x	y	z
x	1.622	-0.366	0.000
y	-0.366	3.931	0.000
z	0.000	0.000	0.548

<r²>	61.862
(<r²>)^1/2	7.865