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	hartrees
Energy at 0K	-528.062149
Energy at 298.15K	-528.063010
HF Energy	-528.062149
Nuclear repulsion energy	87.974026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	1754	1681	471.94	19.26	0.35	0.51
2	A'	822	788	37.06	14.22	0.23	0.38
3	A'	516	495	2.18	2.80	0.74	0.85

Atom	x (Å)	y (Å)
N1	0.000	0.630
S2	-0.507	-0.893
O3	1.013	1.234

	N1	S2	O3
N1		1.6050	1.1792
S2	1.6050		2.6135
O3	1.1792	2.6135

Number	Element	Mulliken
1	N	0.056
2	S	0.056
3	O	-0.112

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

using model chemistry: mPW1PW91/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
	-0.229	-0.398	0.000	0.459
CHELPG
AIM
ESP

	x	y	z
x	3.399	2.129	0.000
y	2.129	5.623	0.000
z	0.000	0.000	1.839

<r²>	54.458
(<r²>)^1/2	7.380