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	hartrees
Energy at 0K	-490.459590
Energy at 298.15K	-490.460321
HF Energy	-490.459590
Nuclear repulsion energy	79.320648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2846	2591	5.40
2	A'	2534	2307	25.34
3	A'	1075	979	10.28
4	A'	731	666	3.15
5	A'	379	345	5.92
6	A"	448	408	3.09

Atom	x (Å)	y (Å)
S1	-0.076	-0.995
C2	0.000	0.708
N3	-0.004	1.836
H4	1.242	-1.180

	S1	C2	N3	H4
S1		1.7048	2.8325	1.3307
C2	1.7048		1.1285	2.2597
N3	2.8325	1.1285		3.2634
H4	1.3307	2.2597	3.2634

Number	Element	Mulliken
1	S	0.010
2	C	0.006
3	N	-0.223
4	H	0.207

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

using model chemistry: HF/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
	0.923	-3.500	0.000	3.619
CHELPG
AIM
ESP

	x	y	z
x	4.293	-0.177	0.000
y	-0.177	7.219	0.000
z	0.000	0.000	4.110

<r²>	61.523
(<r²>)^1/2	7.844