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	hartrees
Energy at 0K	-491.421805
Energy at 298.15K	-491.422430
HF Energy	-491.421805
Nuclear repulsion energy	78.861478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2700	2593	2.62
2	A'	2319	2227	21.61
3	A'	979	940	10.00
4	A'	712	684	0.10
5	A'	342	328	3.88
6	A"	405	389	1.13

Atom	x (Å)	y (Å)
S1	-0.071	-0.997
C2	0.000	0.695
N3	-0.019	1.850
H4	1.268	-1.163

	S1	C2	N3	H4
S1		1.6934	2.8478	1.3495
C2	1.6934		1.1555	2.2495
N3	2.8478	1.1555		3.2766
H4	1.3495	2.2495	3.2766

Number	Element	Mulliken
1	S	0.155
2	C	-0.028
3	N	-0.254
4	H	0.127

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

using model chemistry: HSEh1PBE/6-311G**

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
	1.075	-3.292	0.000	3.463
CHELPG
AIM
ESP

	x	y	z
x	3.373	-0.229	0.000
y	-0.229	6.891	0.000
z	0.000	0.000	2.479

<r²>	61.598
(<r²>)^1/2	7.848