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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Π

	hartrees
Energy at 0K	-151.292847
Energy at 298.15K	-151.291151
HF Energy	-151.292847
Nuclear repulsion energy	45.508350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2015	1949	144.62
2	Σ	1076	1040	22.41
3	Π	346	335	35.17
3	Π	346	335	35.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.432
C2	0.000	0.000	-0.055
O3	0.000	0.000	1.115

	C1	C2	O3
C1		1.3763	2.5471
C2	1.3763		1.1708
O3	2.5471	1.1708

All results from a given calculation for CCO (Dicarbon monoxide)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

State 1 (³Σ)

State 2 (¹Π)

	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

	hartrees
Energy at 0K	-151.246793
Energy at 298.15K	-151.245096
HF Energy	-151.246793
Nuclear repulsion energy	45.372076

Number	Element	Mulliken
1	C	-0.235
2	C	0.378
3	O	-0.144

	x	y	z	Total
	0.000	0.000	1.275	1.275
CHELPG
AIM
ESP

<r²>	33.553
(<r²>)^1/2	5.792

	C1	C2	O3
C1		1.3743	2.5525
C2	1.3743		1.1782
O3	2.5525	1.1782

All results from a given calculation for CCO (Dicarbon monoxide)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)