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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	-150.921680
Energy at 298.15K	-150.920062
HF Energy	-150.510662
Nuclear repulsion energy	46.013731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2068	1974	224.34
2	Σ	1106	1056	7.31
3	Π	382	365	41.49
3	Π	382	365	41.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.416
C2	0.000	0.000	-0.055
O3	0.000	0.000	1.103

	C1	C2	O3
C1		1.3611	2.5191
C2	1.3611		1.1580
O3	2.5191	1.1580

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

using model chemistry: CCSD/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	-150.887816
Energy at 298.15K	-150.886225
HF Energy	-150.450341
Nuclear repulsion energy	45.799894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2042	1948	119.58
2	Σ	1126	1075	33.48
3	Π	446	425	1.58
3	Π	349	333	57.28

	C1	C2	O3
C1		1.3586	2.5276
C2	1.3586		1.1690
O3	2.5276	1.1690

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

using model chemistry: CCSD/TZVP

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)