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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	-151.085212
Energy at 298.15K	-151.083514
HF Energy	-151.085212
Nuclear repulsion energy	45.737071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2081	1983	143.05
2	Σ	1119	1067	15.58
3	Π	346	330	45.87
3	Π	346	330	45.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.423
C2	0.000	0.000	-0.057
O3	0.000	0.000	1.110

	C1	C2	O3
C1		1.3656	2.5330
C2	1.3656		1.1674
O3	2.5330	1.1674

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

using model chemistry: PBE1PBE/6-31G**

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	-151.039375
Energy at 298.15K	-151.037737
HF Energy	-151.039375
Nuclear repulsion energy	45.622941

Number	Element	Mulliken
1	C	-0.064
2	C	0.351
3	O	-0.286

	x	y	z	Total
	0.000	0.000	1.257	1.257
CHELPG
AIM
ESP

<r²>	32.985
(<r²>)^1/2	5.743

	C1	C2	O3
C1		1.3641	2.5375
C2	1.3641		1.1734
O3	2.5375	1.1734

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)