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	hartrees
Energy at 0K	-528.123640
Energy at 298.15K
HF Energy	-528.123640
Nuclear repulsion energy	88.855977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1716	1716	518.13
2	A'	845	845	33.78
3	A'	513	513	2.70

Atom	x (Å)	y (Å)
N1	0.000	0.609
S2	-0.497	-0.886
O3	0.994	1.240

	N1	S2	O3
N1		1.5756	1.1777
S2	1.5756		2.5974
O3	1.1777	2.5974

Number	Element	Mulliken
1	N	0.111
2	S	0.027
3	O	-0.138

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

using model chemistry: mPW1PW91/cc-pCVTZ

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
	-0.331	-0.553	0.000	0.644
CHELPG
AIM
ESP

	x	y	z
x	4.098	2.039	0.000
y	2.039	6.242	0.000
z	0.000	0.000	2.579

<r²>	53.832
(<r²>)^1/2	7.337