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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	-151.146195
Energy at 298.15K	-151.144580
HF Energy	-150.529044
Nuclear repulsion energy	45.949570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2036	2036
2	Σ	1089	1089
3	Π	385	385
3	Π	384	384

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.418
C2	0.000	0.000	-0.055
O3	0.000	0.000	1.105

	C1	C2	O3
C1		1.3627	2.5223
C2	1.3627		1.1595
O3	2.5223	1.1595

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

using model chemistry: QCISD(T)=FULL/cc-pVQZ

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	-151.115617
Energy at 298.15K	-151.114006
HF Energy	-150.467576
Nuclear repulsion energy	45.741436

	C1	C2	O3
C1		1.3603	2.5306
C2	1.3603		1.1702
O3	2.5306	1.1702

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

using model chemistry: QCISD(T)=FULL/cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)