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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	-27.101089
Energy at 298.15K	-27.099311
HF Energy	-27.101089
Nuclear repulsion energy	21.648675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2008	1939	191.26
2	Σ	1057	1021	16.92
3	Π	317	306	31.08
3	Π	317	306	31.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.458
C2	0.000	0.000	-0.052
O3	0.000	0.000	1.132

	C1	C2	O3
C1		1.4062	2.5904
C2	1.4062		1.1842
O3	2.5904	1.1842

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

using model chemistry: B3LYP/CEP-31G*

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	-27.061280
Energy at 298.15K	-27.059583
HF Energy	-27.061280
Nuclear repulsion energy	21.602608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2019	1950	139.11
2	Σ	1080	1043	33.34
3	Π	419	405	1.51
3	Π	292	282	52.09

Number	Element	Mulliken
1	C	-0.169
2	C	0.066
3	O	0.103

	x	y	z	Total
	0.000	0.000	1.267	1.267
CHELPG
AIM
ESP

<r²>	27.413
(<r²>)^1/2	5.236

	C1	C2	O3
C1		1.4048	2.5940
C2	1.4048		1.1892
O3	2.5940	1.1892

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)