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	hartrees
Energy at 0K	-491.475311
Energy at 298.15K	-491.475922
HF Energy	-491.302154
Nuclear repulsion energy	78.762495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2704	2704	4.54
2	A'	2214	2214	8.66
3	A'	986	986	8.79
4	A'	702	702	0.33
5	A'	338	338	3.82
6	A"	401	401	0.86

Atom	x (Å)	y (Å)
S1	-0.070	-0.998
C2	0.000	0.693
N3	-0.020	1.855
H4	1.260	-1.165

	S1	C2	N3	H4
S1		1.6928	2.8537	1.3406
C2	1.6928		1.1621	2.2452
N3	2.8537	1.1621		3.2804
H4	1.3406	2.2452	3.2804

Number	Element	Mulliken
1	S	0.036
2	C	-0.114
3	N	-0.046
4	H	0.124

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

using model chemistry: B2PLYP/Def2TZVPP

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
	0.914	-3.389	0.000	3.510
CHELPG
AIM
ESP

	x	y	z
x	3.877	-0.217	0.000
y	-0.217	7.410	0.000
z	0.000	0.000	3.338

<r²>	61.842
(<r²>)^1/2	7.864