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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	-151.208084
Energy at 298.15K	-151.206488
HF Energy	-151.050430
Nuclear repulsion energy	45.910156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2024	1945	166.24
2	Σ	1089	1047	16.23
3	Π	393	378	38.45
3	Π	393	378	38.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.417
C2	0.000	0.000	-0.057
O3	0.000	0.000	1.106

	C1	C2	O3
C1		1.3598	2.5232
C2	1.3598		1.1634
O3	2.5232	1.1634

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-151.170830
Energy at 298.15K	-151.169228
HF Energy	-151.003725
Nuclear repulsion energy	45.731159

Number	Element	Mulliken
1	C	-0.248
2	C	0.378
3	O	-0.129

<r²>	33.251
(<r²>)^1/2	5.766

	C1	C2	O3
C1		1.3592	2.5309
C2	1.3592		1.1716
O3	2.5309	1.1716

Number	Element	Mulliken
1	C	-0.194
2	C	0.299
3	O	-0.105

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)