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	hartrees
Energy at 0K	-491.590598
Energy at 298.15K	-491.591215
HF Energy	-491.590598
Nuclear repulsion energy	78.774406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2700	2700	1.01
2	A'	2360	2360	18.27
3	A'	1006	1006	10.73
4	A'	711	711	0.53
5	A'	343	343	4.39
6	A"	396	396	1.42

Atom	x (Å)	y (Å)
S1	-0.073	-1.000
C2	0.000	0.700
N3	-0.014	1.851
H4	1.264	-1.157

	S1	C2	N3	H4
S1		1.7022	2.8520	1.3462
C2	1.7022		1.1508	2.2465
N3	2.8520	1.1508		3.2680
H4	1.3462	2.2465	3.2680

Number	Element	Mulliken
1	S	0.080
2	C	-0.013
3	N	-0.265
4	H	0.198

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

using model chemistry: M06-2X/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
	1.099	-3.277	0.000	3.456
CHELPG
AIM
ESP

	x	y	z
x	3.326	-0.201	0.000
y	-0.201	6.748	0.000
z	0.000	0.000	2.422

<r²>	61.832
(<r²>)^1/2	7.863