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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	-151.226936
Energy at 298.15K	-151.225149
HF Energy	-151.226936
Nuclear repulsion energy	44.705355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1879	1806	85.87
2	Σ	1034	994	33.26
3	Π	314	302	31.67
3	Π	314	302	31.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.450
C2	0.000	0.000	-0.065
O3	0.000	0.000	1.137

	C1	C2	O3
C1		1.3849	2.5870
C2	1.3849		1.2021
O3	2.5870	1.2021

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

using model chemistry: B3LYP/LANL2DZ

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	-151.189160
Energy at 298.15K	-151.187481
HF Energy	-151.189160
Nuclear repulsion energy	44.604324

Number	Element	Mulliken
1	C	-0.053
2	C	0.102
3	O	-0.049

	x	y	z	Total
	0.000	0.000	1.112	1.112
CHELPG
AIM
ESP

<r²>	34.428
(<r²>)^1/2	5.868

	C1	C2	O3
C1		1.3861	2.5921
C2	1.3861		1.2060
O3	2.5921	1.2060

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)