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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	-151.257554
Energy at 298.15K	-151.255839
HF Energy	-151.257554
Nuclear repulsion energy	45.614430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2030	1944	121.87
2	Σ	1103	1056	17.36
3	Π	341	327	40.56
3	Π	341	327	40.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.425
C2	0.000	0.000	-0.060
O3	0.000	0.000	1.113

	C1	C2	O3
C1		1.3654	2.5383
C2	1.3654		1.1730
O3	2.5383	1.1730

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

using model chemistry: B3LYPultrafine/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	-151.217115
Energy at 298.15K	-151.215455
HF Energy	-151.217115
Nuclear repulsion energy	45.504553

Number	Element	Mulliken
1	C	-0.066
2	C	0.352
3	O	-0.287

	x	y	z	Total
	0.000	0.000	1.200	1.200
CHELPG
AIM
ESP

<r²>	33.058
(<r²>)^1/2	5.750

	C1	C2	O3
C1		1.3650	2.5431
C2	1.3650		1.1781
O3	2.5431	1.1781

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)