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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	-150.240281
Energy at 298.15K	-150.238701
HF Energy	-150.240281
Nuclear repulsion energy	45.291915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1956	1877	68.06
2	Σ	1073	1030	16.31
3	Π	407	391	37.76
3	Π	407	391	37.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.432
C2	0.000	0.000	-0.064
O3	0.000	0.000	1.122

	C1	C2	O3
C1		1.3671	2.5535
C2	1.3671		1.1864
O3	2.5535	1.1864

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

using model chemistry: PBE1PBE/3-21G*

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	-150.196795
Energy at 298.15K	-150.195305
HF Energy	-150.196795
Nuclear repulsion energy	45.206175

Number	Element	Mulliken
1	C	0.062
2	C	0.296
3	O	-0.358

	x	y	z	Total
	0.000	0.000	1.296	1.296
CHELPG
AIM
ESP

<r²>	33.591
(<r²>)^1/2	5.796

	C1	C2	O3
C1		1.3654	2.5568
C2	1.3654		1.1914
O3	2.5568	1.1914

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)