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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	-150.855539
Energy at 298.15K	-150.853972
HF Energy	-150.476865
Nuclear repulsion energy	45.388659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2076	1973	378.18
2	Σ	1065	1012	8.90
3	Π	412	391	45.16
3	Π	412	391	45.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.440
C2	0.000	0.000	-0.050
O3	0.000	0.000	1.118

	C1	C2	O3
C1		1.3906	2.5579
C2	1.3906		1.1673
O3	2.5579	1.1673

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

using model chemistry: MP2=FULL/cc-pVDZ

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	-150.819103
Energy at 298.15K	-150.817493
HF Energy	-150.414896
Nuclear repulsion energy	45.110722

	C1	C2	O3
C1		1.3828	2.5675
C2	1.3828		1.1847
O3	2.5675	1.1847

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

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)