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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	-150.870029
Energy at 298.15K	-150.868424
HF Energy	-150.477325
Nuclear repulsion energy	45.486201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2051	1943	209.43
2	Σ	1077	1021	6.30
3	Π	390	370	38.28
3	Π	390	370	38.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.437
C2	0.000	0.000	-0.050
O3	0.000	0.000	1.115

	C1	C2	O3
C1		1.3862	2.5519
C2	1.3862		1.1657
O3	2.5519	1.1657

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

using model chemistry: CCSD/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	-150.835318
Energy at 298.15K	-150.833738
HF Energy	-150.416207
Nuclear repulsion energy	45.295130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2026	1919	113.01
2	Σ	1107	1049	31.50
3	Π	467	442	4.47
3	Π	344	326	49.11

	C1	C2	O3
C1		1.3817	2.5587
C2	1.3817		1.1770
O3	2.5587	1.1770

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

using model chemistry: CCSD/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)