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	hartrees
Energy at 0K	-491.690371
Energy at 298.15K	-491.690985
HF Energy	-491.690371
Nuclear repulsion energy	78.749688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2651	2565	3.77
2	A'	2281	2207	20.22
3	A'	978	946	7.27
4	A'	694	671	0.37
5	A'	338	327	3.72
6	A"	403	390	0.88

Atom	x (Å)	y (Å)
S1	-0.069	-0.999
C2	0.000	0.698
N3	-0.025	1.852
H4	1.269	-1.171

	S1	C2	N3	H4
S1		1.6989	2.8519	1.3485
C2	1.6989		1.1543	2.2597
N3	2.8519	1.1543		3.2889
H4	1.3485	2.2597	3.2889

Number	Element	Mulliken
1	S	0.121
2	C	-0.037
3	N	-0.230
4	H	0.146

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

using model chemistry: B3LYPultrafine/aug-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
	0.881	-3.448	0.000	3.559
CHELPG
AIM
ESP

	x	y	z
x	4.530	-0.234	0.000
y	-0.234	7.942	0.000
z	0.000	0.000	4.328

<r²>	61.934
(<r²>)^1/2	7.870