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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	-150.955121
Energy at 298.15K	-150.953542
HF Energy	-150.510260
Nuclear repulsion energy	45.904275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2092	1993	428.56
2	Σ	1087	1036	10.18
3	Π	403	384	50.40
3	Π	403	384	50.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.420
C2	0.000	0.000	-0.054
O3	0.000	0.000	1.106

	C1	C2	O3
C1		1.3663	2.5259
C2	1.3663		1.1595
O3	2.5259	1.1595

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

using model chemistry: MP2=FULL/TZVP

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	-150.920080
Energy at 298.15K	-150.918468
HF Energy	-150.449058
Nuclear repulsion energy	45.599843

	C1	C2	O3
C1		1.3601	2.5371
C2	1.3601		1.1770
O3	2.5371	1.1770

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

using model chemistry: MP2=FULL/TZVP

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)