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	hartrees
Energy at 0K	-491.621394
Energy at 298.15K	-491.621969
HF Energy	-491.621394
Nuclear repulsion energy	78.298136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2663	2563	0.13
2	A'	2285	2200	23.39
3	A'	982	945	13.32
4	A'	690	664	0.29
5	A'	326	314	3.65
6	A"	387	373	0.58

Atom	x (Å)	y (Å)
S1	-0.070	-1.004
C2	0.000	0.700
N3	-0.021	1.865
H4	1.270	-1.179

	S1	C2	N3	H4
S1		1.7055	2.8696	1.3513
C2	1.7055		1.1653	2.2675
N3	2.8696	1.1653		3.3063
H4	1.3513	2.2675	3.3063

Number	Element	Mulliken
1	S	0.193
2	C	0.017
3	N	-0.316
4	H	0.106

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

using model chemistry: B3LYPultrafine/6-31+G**

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
	1.084	-3.442	0.000	3.609
CHELPG
AIM
ESP

	x	y	z
x	3.594	-0.250	0.000
y	-0.250	7.590	0.000
z	0.000	0.000	3.384

<r²>	62.550
(<r²>)^1/2	7.909