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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	-150.839971
Energy at 298.15K	-150.838323
HF Energy	-150.464950
Nuclear repulsion energy	45.448204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2066	1943	438.61
2	Σ	1080	1016	13.12
3	Π	372	349	47.26
3	Π	372	349	47.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.433
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.117

	C1	C2	O3
C1		1.3773	2.5502
C2	1.3773		1.1729
O3	2.5502	1.1729

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

using model chemistry: MP2/6-31+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	-150.805064
Energy at 298.15K	-150.803396
HF Energy	-150.403858
Nuclear repulsion energy	45.151797

	C1	C2	O3
C1		1.3705	2.5611
C2	1.3705		1.1906
O3	2.5611	1.1906

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

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

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)