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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	-27.046171
Energy at 298.15K	-27.044261
HF Energy	-27.046171
Nuclear repulsion energy	21.265018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1829	1771	102.16
2	Σ	998	967	29.78
3	Π	266	258	25.91
3	Π	266	258	25.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.481
C2	0.000	0.000	-0.057
O3	0.000	0.000	1.153

	C1	C2	O3
C1		1.4240	2.6339
C2	1.4240		1.2099
O3	2.6339	1.2099

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

using model chemistry: B3LYP/CEP-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	-27.008446
Energy at 298.15K	-27.006690
HF Energy	-27.008446
Nuclear repulsion energy	21.225622

Number	Element	Mulliken
1	C	-0.103
2	C	-0.009
3	O	0.113

	x	y	z	Total
	0.000	0.000	0.930	0.930
CHELPG
AIM
ESP

<r²>	28.256
(<r²>)^1/2	5.316

	C1	C2	O3
C1		1.4220	2.6368
C2	1.4220		1.2147
O3	2.6368	1.2147

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

using model chemistry: B3LYP/CEP-31G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)