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	hartrees
Energy at 0K	-453.499651
Energy at 298.15K	-453.500752
HF Energy	-453.499651
Nuclear repulsion energy	44.819943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3204	0.69
2	A'	1227	1190	32.48
3	A'	1057	1025	1.43

Atom	x (Å)	y (Å)
N1	0.041	1.045
S2	0.041	-0.543
H3	-0.938	1.380

	N1	S2	H3
N1		1.5883	1.0345
S2	1.5883		2.1580
H3	1.0345	2.1580

Number	Element	Mulliken
1	N	-0.336
2	S	0.312
3	H	0.024

All results from a given calculation for HNS (Sulfur imide)

using model chemistry: B3LYP/aug-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
	-1.390	-0.061	0.000	1.392
CHELPG
AIM
ESP

	x	y	z
x	3.939	-0.189	0.000
y	-0.189	5.723	0.000
z	0.000	0.000	3.155

<r²>	27.061
(<r²>)^1/2	5.202