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	hartrees
Energy at 0K	-491.627097
Energy at 298.15K	-491.627740
HF Energy	-491.627097
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2741	2741	6.03
2	A'	2329	2329	20.61
3	A'	995	995	8.15
4	A'	712	712	0.48
5	A'	348	348	4.17
6	A"	414	414	1.13

Atom	x (Å)	y (Å)
S1	-0.071	-0.995
C2	0.000	0.695
N3	-0.017	1.845
H4	1.259	-1.164

	S1	C2	N3	H4
S1		1.6911	2.8403	1.3414
C2	1.6911		1.1503	2.2454
N3	2.8403	1.1503		3.2686
H4	1.3414	2.2454	3.2686

Number	Element	Mulliken
1	S	-0.041
2	C	0.649
3	N	-0.788
4	H	0.179

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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
	0.901	-3.446	0.000	3.562
CHELPG
AIM
ESP

	x	y	z
x	4.306	-0.193	0.000
y	-0.193	7.720	0.000
z	0.000	0.000	4.133

<r²>	61.387
(<r²>)^1/2	7.835