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	hartrees
Energy at 0K	-491.453559
Energy at 298.15K	-491.454123
HF Energy	-491.453559
Nuclear repulsion energy	76.854443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2519	2413	9.61
2	A'	2260	2164	13.03
3	A'	961	921	18.60
4	A'	654	626	0.81
5	A'	340	326	4.43
6	A"	385	369	0.86

Atom	x (Å)	y (Å)
S1	-0.073	-1.025
C2	0.000	0.722
N3	-0.018	1.897
H4	1.292	-1.220

	S1	C2	N3	H4
S1		1.7484	2.9221	1.3785
C2	1.7484		1.1749	2.3323
N3	2.9221	1.1749		3.3808
H4	1.3785	2.3323	3.3808

Number	Element	Mulliken
1	S	0.299
2	C	-0.121
3	N	-0.290
4	H	0.112

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

using model chemistry: B3PW91/6-31G

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
	1.366	-3.006	0.000	3.302
CHELPG
AIM
ESP

	x	y	z
x	3.236	-0.347	0.000
y	-0.347	6.692	0.000
z	0.000	0.000	2.250

<r²>	64.323
(<r²>)^1/2	8.020