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	hartrees
Energy at 0K	-491.551403
Energy at 298.15K	-491.552019
HF Energy	-491.551403
Nuclear repulsion energy	78.336226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2677	2583	2.91
2	A'	2298	2217	18.87
3	A'	959	926	7.91
4	A'	709	684	0.16
5	A'	339	327	3.29
6	A"	404	390	0.89

Atom	x (Å)	y (Å)
S1	-0.071	-1.003
C2	0.000	0.697
N3	-0.020	1.863
H4	1.278	-1.171

	S1	C2	N3	H4
S1		1.7020	2.8668	1.3593
C2	1.7020		1.1660	2.2635
N3	2.8668	1.1660		3.3000
H4	1.3593	2.2635	3.3000

Number	Element	Mulliken
1	S	0.067
2	C	-0.086
3	N	-0.125
4	H	0.144

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

using model chemistry: B3PW91/cc-pVDZ

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
	1.057	-3.211	0.000	3.380
CHELPG
AIM
ESP

	x	y	z
x	3.353	-0.271	0.000
y	-0.271	6.677	0.000
z	0.000	0.000	2.319

<r²>	61.931
(<r²>)^1/2	7.870