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	hartrees
Energy at 0K	-491.615011
Energy at 298.15K	-491.615603
HF Energy	-491.615011
Nuclear repulsion energy	78.303700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2663	2559	0.15
2	A'	2300	2210	16.52
3	A'	981	943	11.17
4	A'	693	666	0.29
5	A'	333	320	4.55
6	A"	397	381	2.08

Atom	x (Å)	y (Å)
S1	-0.071	-1.004
C2	0.000	0.700
N3	-0.018	1.865
H4	1.267	-1.187

	S1	C2	N3	H4
S1		1.7058	2.8693	1.3510
C2	1.7058		1.1646	2.2730
N3	2.8693	1.1646		3.3111
H4	1.3510	2.2730	3.3111

Number	Element	Mulliken
1	S	0.134
2	C	0.120
3	N	-0.359
4	H	0.105

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

using model chemistry: B3LYPultrafine/6-31G**

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
	1.065	-3.167	0.000	3.341
CHELPG
AIM
ESP

	x	y	z
x	3.224	-0.271	0.000
y	-0.271	6.653	0.000
z	0.000	0.000	2.566

<r²>	62.149
(<r²>)^1/2	7.883