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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	-151.089582
Energy at 298.15K	-151.087690
HF Energy	-151.089582
Nuclear repulsion energy	45.154905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1973	1940	82.46
2	Σ	1062	1045	21.68
3	Π	270	265	38.25
3	Π	270	265	38.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.440
C2	0.000	0.000	-0.060
O3	0.000	0.000	1.125

	C1	C2	O3
C1		1.3800	2.5644
C2	1.3800		1.1844
O3	2.5644	1.1844

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

using model chemistry: PBEPBEultrafine/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	-151.046704
Energy at 298.15K	-151.044849
HF Energy	-151.046704
Nuclear repulsion energy	45.034924

Number	Element	Mulliken
1	C	-0.066
2	C	0.328
3	O	-0.262

	x	y	z	Total
	0.000	0.000	1.261	1.261
CHELPG
AIM
ESP

<r²>	33.474
(<r²>)^1/2	5.786

	C1	C2	O3
C1		1.3771	2.5688
C2	1.3771		1.1918
O3	2.5688	1.1918

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)