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	hartrees
Energy at 0K	-526.784098
Energy at 298.15K	-526.784955
HF Energy	-526.784098
Nuclear repulsion energy	89.761692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	522	522	5.51
2	A'	1920	1920	1036.37
3	A'	801	801	161.00

Atom	x (Å)	y (Å)
N1	0.000	0.613
S2	-0.463	-0.903
O3	0.926	1.270

	N1	S2	O3
N1		1.5850	1.1353
S2	1.5850		2.5787
O3	1.1353	2.5787

Number	Element	Mulliken
1	N	0.436
2	S	0.135
3	O	-0.571

All results from a given calculation for SNO (Nitrogen oxide sulfide)

using model chemistry: ROHF/daug-cc-pVTZ

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
	-0.192	0.117	0.000	0.225
CHELPG
AIM
ESP

<r²>	53.750
(<r²>)^1/2	7.331