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	hartrees
Energy at 0K	-491.329810
Energy at 298.15K	-491.330416
HF Energy	-491.329810
Nuclear repulsion energy	78.331334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2608	2581	1.97
2	A'	2206	2183	15.71
3	A'	938	928	6.39
4	A'	695	688	0.02
5	A'	341	338	3.72
6	A"	407	403	0.86

Atom	x (Å)	y (Å)
S1	-0.071	-1.001
C2	0.000	0.691
N3	-0.021	1.865
H4	1.277	-1.180

	S1	C2	N3	H4
S1		1.6939	2.8672	1.3597
C2	1.6939		1.1746	2.2654
N3	2.8672	1.1746		3.3106
H4	1.3597	2.2654	3.3106

Number	Element	Mulliken
1	S	-0.114
2	C	0.199
3	N	-0.297
4	H	0.212

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

using model chemistry: PBEPBE/6-31G(2df,p)

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
	0.968	-3.129	0.000	3.275
CHELPG
AIM
ESP

	x	y	z
x	3.619	-0.234	0.000
y	-0.234	7.184	0.000
z	0.000	0.000	3.162

<r²>	61.871
(<r²>)^1/2	7.866