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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	-151.135806
Energy at 298.15K	-151.134171
HF Energy	-151.007684
Nuclear repulsion energy	45.527006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2023	1937	158.48
2	Σ	1082	1037	13.32
3	Π	376	360	39.17
3	Π	376	360	39.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.431
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.115

	C1	C2	O3
C1		1.3754	2.5460
C2	1.3754		1.1706
O3	2.5460	1.1706

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

using model chemistry: B2PLYP/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	-151.097491
Energy at 298.15K	-151.095871
HF Energy	-150.960609
Nuclear repulsion energy	45.350900

Number	Element	Mulliken
1	C	-0.139
2	C	0.205
3	O	-0.066

<r²>	33.464
(<r²>)^1/2	5.785

	C1	C2	O3
C1		1.3739	2.5533
C2	1.3739		1.1794
O3	2.5533	1.1794

Number	Element	Mulliken
1	C	-0.111
2	C	0.137
3	O	-0.026

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)