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	hartrees
Energy at 0K	-491.674768
Energy at 298.15K	-491.675374
HF Energy	-491.674768
Nuclear repulsion energy	78.501189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2661	2564	1.02
2	A'	2264	2182	18.98
3	A'	973	937	11.22
4	A'	691	666	0.11
5	A'	338	326	3.72
6	A"	400	385	0.38

Atom	x (Å)	y (Å)
S1	-0.071	-1.002
C2	0.000	0.699
N3	-0.018	1.859
H4	1.271	-1.170

	S1	C2	N3	H4
S1		1.7021	2.8614	1.3527
C2	1.7021		1.1604	2.2595
N3	2.8614	1.1604		3.2914
H4	1.3527	2.2595	3.2914

Number	Element	Mulliken
1	S	-0.003
2	C	-0.029
3	N	-0.094
4	H	0.126

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

using model chemistry: TPSSh/TZVP

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
	1.061	-3.346	0.000	3.510
CHELPG
AIM
ESP

	x	y	z
x	3.494	-0.247	0.000
y	-0.247	7.395	0.000
z	0.000	0.000	2.763

<r²>	62.050
(<r²>)^1/2	7.877