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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	-151.186688
Energy at 298.15K	-151.184635
HF Energy	-151.186688
Nuclear repulsion energy	44.464628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1811	1797	42.73
2	Σ	1014	1006	30.04
3	Π	212	211	28.29
3	Π	212	211	28.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.456
C2	0.000	0.000	-0.069
O3	0.000	0.000	1.143

	C1	C2	O3
C1		1.3873	2.5991
C2	1.3873		1.2119
O3	2.5991	1.2119

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

using model chemistry: BLYP/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	-151.149647
Energy at 298.15K	-151.147748
HF Energy	-151.149647
Nuclear repulsion energy	44.363889

Number	Element	Mulliken
1	C	0.060
2	C	0.156
3	O	-0.216

	x	y	z	Total
	0.000	0.000	0.968	0.968
CHELPG
AIM
ESP

<r²>	34.296
(<r²>)^1/2	5.856

	C1	C2	O3
C1		1.3865	2.6037
C2	1.3865		1.2172
O3	2.6037	1.2172

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

using model chemistry: BLYP/6-31G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)