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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	-151.110063
Energy at 298.15K	-151.108543
HF Energy	-150.530089
Nuclear repulsion energy	46.062052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2110	2018	399.63
2	Σ	1097	1049	12.47
3	Π	434	415	42.40
3	Π	434	415	42.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.416
C2	0.000	0.000	-0.053
O3	0.000	0.000	1.102

	C1	C2	O3
C1		1.3630	2.5177
C2	1.3630		1.1548
O3	2.5177	1.1548

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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	-151.077178
Energy at 298.15K	-151.075589
HF Energy	-150.468125
Nuclear repulsion energy	45.774761

	C1	C2	O3
C1		1.3574	2.5283
C2	1.3574		1.1708
O3	2.5283	1.1708

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)