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	hartrees
Energy at 0K	-491.384263
Energy at 298.15K	-491.384873
HF Energy	-491.384263
Nuclear repulsion energy	78.451767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2689	2586	5.28
2	A'	2307	2218	22.76
3	A'	963	926	7.09
4	A'	715	688	0.17
5	A'	333	320	3.68
6	A"	398	383	0.73

Atom	x (Å)	y (Å)
S1	-0.070	-1.002
C2	0.000	0.697
N3	-0.023	1.860
H4	1.278	-1.168

	S1	C2	N3	H4
S1		1.7000	2.8624	1.3578
C2	1.7000		1.1636	2.2605
N3	2.8624	1.1636		3.2958
H4	1.3578	2.2605	3.2958

Number	Element	Mulliken
1	S	0.315
2	C	-0.233
3	N	-0.268
4	H	0.187

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

using model chemistry: PBE1PBE/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
	0.946	-3.433	0.000	3.561
CHELPG
AIM
ESP

	x	y	z
x	4.396	-0.230	0.000
y	-0.230	7.882	0.000
z	0.000	0.000	4.168

<r²>	62.154
(<r²>)^1/2	7.884