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	hartrees
Energy at 0K	-491.415292
Energy at 298.15K	-491.415941
HF Energy	-491.415292
Nuclear repulsion energy	79.152348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2698	2698	7.11
2	A'	2309	2309	21.07
3	A'	980	980	7.74
4	A'	721	721	0.25
5	A'	349	349	3.79
6	A"	417	417	0.84

Atom	x (Å)	y (Å)
S1	-0.070	-0.993
C2	0.000	0.690
N3	-0.022	1.844
H4	1.265	-1.162

	S1	C2	N3	H4
S1		1.6848	2.8372	1.3450
C2	1.6848		1.1536	2.2430
N3	2.8372	1.1536		3.2695
H4	1.3450	2.2430	3.2695

Number	Element	Mulliken
1	S	-0.055
2	C	0.758
3	N	-0.875
4	H	0.172

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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
	0.906	-3.427	0.000	3.545
CHELPG
AIM
ESP

	x	y	z
x	4.298	-0.209	0.000
y	-0.209	7.803	0.000
z	0.000	0.000	4.124

<r²>	61.291
(<r²>)^1/2	7.829