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	hartrees
Energy at 0K	-491.444010
Energy at 298.15K	-491.444651
HF Energy	-491.444010
Nuclear repulsion energy	78.997265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2694	2589	4.91
2	A'	2311	2221	19.43
3	A'	973	935	7.52
4	A'	716	688	0.24
5	A'	346	332	3.85
6	A"	414	398	1.09

Atom	x (Å)	y (Å)
S1	-0.070	-0.995
C2	0.000	0.693
N3	-0.020	1.847
H4	1.267	-1.163

	S1	C2	N3	H4
S1		1.6901	2.8427	1.3478
C2	1.6901		1.1538	2.2472
N3	2.8427	1.1538		3.2734
H4	1.3478	2.2472	3.2734

Number	Element	Mulliken
1	S	0.021
2	C	-0.121
3	N	-0.040
4	H	0.139

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

using model chemistry: HSEh1PBE/cc-pVTZ

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
	0.949	-3.360	0.000	3.492
CHELPG
AIM
ESP

	x	y	z
x	3.838	-0.219	0.000
y	-0.219	7.252	0.000
z	0.000	0.000	3.145

<r²>	61.358
(<r²>)^1/2	7.833