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	hartrees
Energy at 0K	-491.376655
Energy at 298.15K	-491.377230
HF Energy	-491.376655
Nuclear repulsion energy	78.164315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2587	2559	1.19
2	A'	2200	2175	18.58
3	A'	935	924	9.44
4	A'	682	675	0.03
5	A'	330	326	3.35
6	A"	390	386	0.13

Atom	x (Å)	y (Å)
S1	-0.071	-1.005
C2	0.000	0.698
N3	-0.020	1.867
H4	1.283	-1.170

	S1	C2	N3	H4
S1		1.7046	2.8729	1.3644
C2	1.7046		1.1696	2.2655
N3	2.8729	1.1696		3.3044
H4	1.3644	2.2655	3.3044

Number	Element	Mulliken
1	S	0.011
2	C	-0.077
3	N	-0.068
4	H	0.135

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

using model chemistry: PBEPBE/TZVP

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
	1.061	-3.361	0.000	3.524
CHELPG
AIM
ESP

	x	y	z
x	3.596	-0.251	0.000
y	-0.251	7.634	0.000
z	0.000	0.000	2.838

<r²>	62.458
(<r²>)^1/2	7.903