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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	-151.183445
Energy at 298.15K	-151.181829
HF Energy	-151.031956
Nuclear repulsion energy	45.848470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2034	2034	163.07
2	Σ	1089	1089	12.76
3	Π	384	384	42.97
3	Π	384	384	42.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.420
C2	0.000	0.000	-0.057
O3	0.000	0.000	1.107

	C1	C2	O3
C1		1.3630	2.5271
C2	1.3630		1.1641
O3	2.5271	1.1641

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

using model chemistry: B2PLYP=FULL/6-311G**

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	-151.145545
Energy at 298.15K	-151.143944
HF Energy	-150.985250
Nuclear repulsion energy	45.669114

	C1	C2	O3
C1		1.3621	2.5347
C2	1.3621		1.1726
O3	2.5347	1.1726

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

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)