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	hartrees
Energy at 0K	-491.555119
Energy at 298.15K	-491.555726
HF Energy	-491.555119
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2772	2629	0.64
2	A'	2347	2226	16.42
3	A'	1015	962	12.61
4	A'	711	674	0.45
5	A'	338	320	5.14
6	A"	399	378	2.55

Atom	x (Å)	y (Å)
S1	-0.073	-1.002
C2	0.000	0.699
N3	-0.013	1.859
H4	1.260	-1.182

	S1	C2	N3	H4
S1		1.7025	2.8619	1.3449
C2	1.7025		1.1603	2.2637
N3	2.8619	1.1603		3.2965
H4	1.3449	2.2637	3.2965

Number	Element	Mulliken
1	S	0.094
2	C	0.112
3	N	-0.356
4	H	0.150

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

using model chemistry: wB97X-D/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
	1.115	-3.167	0.000	3.358
CHELPG
AIM
ESP

	x	y	z
x	3.198	-0.251	0.000
y	-0.251	6.538	0.000
z	0.000	0.000	2.555

<r²>	61.898
(<r²>)^1/2	7.868