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	hartrees
Energy at 0K	-491.345361
Energy at 298.15K	-491.345974
HF Energy	-491.345361
Nuclear repulsion energy	78.623546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2729	2594	0.33
2	A'	2332	2216	19.41
3	A'	998	949	11.90
4	A'	717	681	0.15
5	A'	339	322	4.67
6	A"	403	383	1.97

Atom	x (Å)	y (Å)
S1	-0.072	-0.999
C2	0.000	0.695
N3	-0.017	1.857
H4	1.264	-1.179

	S1	C2	N3	H4
S1		1.6957	2.8575	1.3476
C2	1.6957		1.1629	2.2603
N3	2.8575	1.1629		3.2958
H4	1.3476	2.2603	3.2958

Number	Element	Mulliken
1	S	0.101
2	C	0.106
3	N	-0.362
4	H	0.155

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

using model chemistry: PBE1PBE/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
	1.120	-3.155	0.000	3.348
CHELPG
AIM
ESP

	x	y	z
x	3.197	-0.260	0.000
y	-0.260	6.623	0.000
z	0.000	0.000	2.560

<r²>	61.741
(<r²>)^1/2	7.858