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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	-151.215040
Energy at 298.15K	-151.213446
HF Energy	-151.048681
Nuclear repulsion energy	45.954603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2034	1944	157.82
2	Σ	1098	1049	14.64
3	Π	394	376	41.30
3	Π	394	376	41.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.416
C2	0.000	0.000	-0.058
O3	0.000	0.000	1.105

	C1	C2	O3
C1		1.3578	2.5205
C2	1.3578		1.1627
O3	2.5205	1.1627

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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	-151.177429
Energy at 298.15K	-151.175832
HF Energy	-151.001782
Nuclear repulsion energy	45.778484

	C1	C2	O3
C1		1.3570	2.5279
C2	1.3570		1.1710
O3	2.5279	1.1710

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)