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	hartrees
Energy at 0K	-528.138707
Energy at 298.15K
HF Energy	-528.138707
Nuclear repulsion energy	97.797146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1285	1230	89.04
2	A'	1066	1020	20.84
3	A'	318	305	28.40

Atom	x (Å)	y (Å)
S1	0.000	0.324
N2	1.392	-0.217
O3	-1.218	-0.458

	S1	N2	O3
S1		1.4933	1.4473
N2	1.4933		2.6211
O3	1.4473	2.6211

Number	Element	Mulliken
1	S	0.592
2	N	-0.230
3	O	-0.362

All results from a given calculation for NSO (sulfinyl amidogen)

using model chemistry: B1B95/cc-pV(T+d)Z

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
	-0.087	1.244	0.000	1.247
CHELPG
AIM
ESP

	x	y	z
x	5.561	-0.059	0.000
y	-0.059	2.921	0.000
z	0.000	0.000	2.459

<r²>	43.970
(<r²>)^1/2	6.631