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	hartrees
Energy at 0K	-26.197126
Energy at 298.15K	-26.197682
HF Energy	-26.197126
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2547	2547	14.69
2	A'	2236	2236	9.16
3	A'	964	964	23.92
4	A'	667	667	1.97
5	A'	337	337	4.71
6	A"	375	375	0.82

Atom	x (Å)	y (Å)
S1	-0.080	-1.036
C2	0.000	0.730
N3	-0.003	1.917
H4	1.292	-1.221

	S1	C2	N3	H4
S1		1.7675	2.9536	1.3842
C2	1.7675		1.1869	2.3397
N3	2.9536	1.1869		3.3941
H4	1.3842	2.3397	3.3941

Number	Element	Mulliken
1	S	0.151
2	C	-0.585
3	N	0.347
4	H	0.086

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

using model chemistry: wB97X-D/CEP-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
	1.424	-3.234	0.000	3.534
CHELPG
AIM
ESP

	x	y	z
x	3.226	-0.265	0.000
y	-0.265	6.975	0.000
z	0.000	0.000	1.694

<r²>	45.813
(<r²>)^1/2	6.769