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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	-151.260194
Energy at 298.15K	-151.258719
HF Energy	-151.260194
Nuclear repulsion energy	46.180641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2100	2007	222.17
2	Σ	1129	1079	16.09
3	Π	456	436	34.88
3	Π	456	436	34.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.410
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.099

	C1	C2	O3
C1		1.3544	2.5094
C2	1.3544		1.1549
O3	2.5094	1.1549

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

using model chemistry: M06-2X/aug-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	-151.218682
Energy at 298.15K	-151.217161
HF Energy	-151.218682
Nuclear repulsion energy	46.037073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2106	2013	166.78
2	Σ	1131	1081	31.29
3	Π	515	492	3.47
3	Π	360	344	57.41

Number	Element	Mulliken
1	C	-0.316
2	C	0.468
3	O	-0.152

	x	y	z	Total
	0.000	0.000	1.238	1.238
CHELPG
AIM
ESP

<r²>	32.940
(<r²>)^1/2	5.739

	C1	C2	O3
C1		1.3583	2.5171
C2	1.3583		1.1587
O3	2.5171	1.1587

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)