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	hartrees
Energy at 0K	-491.668119
Energy at 298.15K	-491.668716
HF Energy	-491.668119
Nuclear repulsion energy	78.566671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2670	2670	1.03
2	A'	2261	2261	19.20
3	A'	977	977	10.63
4	A'	693	693	0.06
5	A'	333	333	3.41
6	A"	395	395	0.79

Atom	x (Å)	y (Å)
S1	-0.070	-1.001
C2	0.000	0.696
N3	-0.023	1.858
H4	1.270	-1.170

	S1	C2	N3	H4
S1		1.6986	2.8592	1.3503
C2	1.6986		1.1619	2.2579
N3	2.8592	1.1619		3.2928
H4	1.3503	2.2579	3.2928

Number	Element	Mulliken
1	S	0.155
2	C	-0.004
3	N	-0.274
4	H	0.123

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

using model chemistry: TPSSh/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
	1.060	-3.257	0.000	3.425
CHELPG
AIM
ESP

	x	y	z
x	3.378	-0.250	0.000
y	-0.250	7.020	0.000
z	0.000	0.000	2.477

<r²>	61.921
(<r²>)^1/2	7.869