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	hartrees
Energy at 0K	-491.654097
Energy at 298.15K	-491.654677
HF Energy	-491.654097
Nuclear repulsion energy	78.133996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2657	2570	2.02
2	A'	2246	2173	20.08
3	A'	960	929	7.65
4	A'	694	672	0.12
5	A'	324	313	3.04
6	A"	389	376	0.35

Atom	x (Å)	y (Å)
S1	-0.063	-1.006
C2	0.000	0.699
N3	-0.039	1.868
H4	1.285	-1.174

	S1	C2	N3	H4
S1		1.7064	2.8744	1.3591
C2	1.7064		1.1698	2.2715
N3	2.8744	1.1698		3.3177
H4	1.3591	2.2715	3.3177

Number	Element	Mulliken
1	S	0.302
2	C	-0.236
3	N	-0.251
4	H	0.186

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

using model chemistry: TPSSh/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
	0.945	-3.387	0.000	3.516
CHELPG
AIM
ESP

	x	y	z
x	4.439	-0.271	0.000
y	-0.271	8.055	0.000
z	0.000	0.000	4.211

<r²>	62.521
(<r²>)^1/2	7.907