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	hartrees
Energy at 0K	-491.440796
Energy at 298.15K	-491.441446
HF Energy	-491.440796
Nuclear repulsion energy	79.170917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2697	2697	6.71
2	A'	2307	2307	21.25
3	A'	979	979	7.69
4	A'	721	721	0.26
5	A'	349	349	3.73
6	A"	418	418	0.78

Atom	x (Å)	y (Å)
S1	-0.067	-0.993
C2	0.000	0.690
N3	-0.028	1.843
H4	1.268	-1.162

	S1	C2	N3	H4
S1		1.6842	2.8362	1.3450
C2	1.6842		1.1534	2.2444
N3	2.8362	1.1534		3.2728
H4	1.3450	2.2444	3.2728

Number	Element	Mulliken
1	S	-0.051
2	C	0.734
3	N	-0.857
4	H	0.174

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

using model chemistry: HSEh1PBE/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
	0.915	-3.428	0.000	3.548
CHELPG
AIM
ESP

	x	y	z
x	4.304	-0.225	0.000
y	-0.225	7.815	0.000
z	0.000	0.000	4.124

<r²>	61.273
(<r²>)^1/2	7.828