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	hartrees
Energy at 0K	-491.539249
Energy at 298.15K	-491.539855
HF Energy	-491.539249
Nuclear repulsion energy	78.541270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2742	2606	0.61
2	A'	2373	2255	16.21
3	A'	991	942	12.52
4	A'	717	681	0.56
5	A'	339	323	5.10
6	A"	392	372	2.49

Atom	x (Å)	y (Å)
S1	-0.074	-1.003
C2	0.000	0.700
N3	-0.011	1.858
H4	1.260	-1.164

	S1	C2	N3	H4
S1		1.7049	2.8620	1.3434
C2	1.7049		1.1580	2.2504
N3	2.8620	1.1580		3.2791
H4	1.3434	2.2504	3.2791

Number	Element	Mulliken
1	S	0.141
2	C	0.098
3	N	-0.353
4	H	0.115

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

using model chemistry: M06-2X/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
	1.079	-3.137	0.000	3.317
CHELPG
AIM
ESP

	x	y	z
x	3.241	-0.243	0.000
y	-0.243	6.524	0.000
z	0.000	0.000	2.589

<r²>	61.909
(<r²>)^1/2	7.868