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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	-150.852276
Energy at 298.15K	-150.850658
HF Energy	-150.465240
Nuclear repulsion energy	45.508312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2073	1947	434.73
2	Σ	1084	1018	13.10
3	Π	386	362	47.77
3	Π	386	362	47.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.431
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.115

	C1	C2	O3
C1		1.3750	2.5466
C2	1.3750		1.1717
O3	2.5466	1.1717

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

using model chemistry: MP2=FULL/6-31+G**

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	-150.817344
Energy at 298.15K	-150.815705
HF Energy	-150.404197
Nuclear repulsion energy	45.211253

	C1	C2	O3
C1		1.3683	2.5576
C2	1.3683		1.1893
O3	2.5576	1.1893

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)