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	hartrees
Energy at 0K	-490.087987
Energy at 298.15K	-490.088591
HF Energy	-490.087987
Nuclear repulsion energy	78.976180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2597	2570	5.06
2	A'	2248	2224	23.44
3	A'	928	919	8.10
4	A'	715	707	0.02
5	A'	335	332	3.46
6	A"	399	395	0.50

Atom	x (Å)	y (Å)
S1	-0.068	-0.993
C2	0.000	0.686
N3	-0.028	1.848
H4	1.285	-1.154

	S1	C2	N3	H4
S1		1.6804	2.8412	1.3624
C2	1.6804		1.1622	2.2437
N3	2.8412	1.1622		3.2759
H4	1.3624	2.2437	3.2759

Number	Element	Mulliken
1	S	0.155
2	C	-0.082
3	N	-0.217
4	H	0.145

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

using model chemistry: SVWN/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
	1.122	-3.365	0.000	3.547
CHELPG
AIM
ESP

	x	y	z
x	3.477	-0.251	0.000
y	-0.251	7.154	0.000
z	0.000	0.000	2.517

<r²>	61.379
(<r²>)^1/2	7.834