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	hartrees
Energy at 0K	-491.611864
Energy at 298.15K	-491.612452
HF Energy	-491.611864
Nuclear repulsion energy	78.281820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2668	2556	1.44
2	A'	2299	2203	16.40
3	A'	993	951	11.29
4	A'	692	663	0.32
5	A'	333	319	4.53
6	A"	397	380	2.06

Atom	x (Å)	y (Å)
S1	-0.071	-1.004
C2	0.000	0.701
N3	-0.020	1.865
H4	1.268	-1.191

	S1	C2	N3	H4
S1		1.7063	2.8698	1.3520
C2	1.7063		1.1647	2.2773
N3	2.8698	1.1647		3.3163
H4	1.3520	2.2773	3.3163

Number	Element	Mulliken
1	S	0.096
2	C	0.124
3	N	-0.359
4	H	0.139

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

using model chemistry: B3LYPultrafine/6-31G*

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
	1.078	-3.159	0.000	3.337
CHELPG
AIM
ESP

	x	y	z
x	3.214	-0.277	0.000
y	-0.277	6.641	0.000
z	0.000	0.000	2.550

<r²>	62.195
(<r²>)^1/2	7.886