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	hartrees
Energy at 0K	-486.036312
Energy at 298.15K	-486.036839
HF Energy	-486.036312
Nuclear repulsion energy	77.267261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2986	2637	4.69
2	A'	2380	2102	0.25
3	A'	1092	964	13.26
4	A'	739	652	0.23
5	A'	353	312	3.64
6	A"	398	351	1.70

Atom	x (Å)	y (Å)
S1	-0.075	-1.017
C2	0.000	0.698
N3	-0.011	1.893
H4	1.279	-1.166

	S1	C2	N3	H4
S1		1.7175	2.9115	1.3625
C2	1.7175		1.1950	2.2612
N3	2.9115	1.1950		3.3204
H4	1.3625	2.2612	3.3204

Number	Element	Mulliken
1	S	0.221
2	C	-0.073
3	N	-0.185
4	H	0.037

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

using model chemistry: B1B95/STO-3G

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
	0.917	-2.963	0.000	3.102
CHELPG
AIM
ESP

	x	y	z
x	1.622	-0.363	0.000
y	-0.363	3.919	0.000
z	0.000	0.000	0.548

<r²>	61.815
(<r²>)^1/2	7.862