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	hartrees
Energy at 0K	-491.535556
Energy at 298.15K	-491.536204
HF Energy	-491.535556
Nuclear repulsion energy	78.869005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2691	2587	2.90
2	A'	2304	2215	18.53
3	A'	976	938	7.54
4	A'	715	687	0.11
5	A'	353	339	4.48
6	A"	420	404	1.50

Atom	x (Å)	y (Å)
S1	-0.072	-0.996
C2	0.000	0.691
N3	-0.017	1.852
H4	1.264	-1.174

	S1	C2	N3	H4
S1		1.6883	2.8479	1.3476
C2	1.6883		1.1607	2.2527
N3	2.8479	1.1607		3.2852
H4	1.3476	2.2527	3.2852

Number	Element	Mulliken
1	S	-0.106
2	C	0.179
3	N	-0.288
4	H	0.215

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

using model chemistry: B3PW91/6-31G(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
	0.973	-3.204	0.000	3.349
CHELPG
AIM
ESP

	x	y	z
x	3.569	-0.217	0.000
y	-0.217	6.932	0.000
z	0.000	0.000	3.140

<r²>	61.283
(<r²>)^1/2	7.828