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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	-150.488748
Energy at 298.15K	-150.487335
HF Energy	-150.488748
Nuclear repulsion energy	46.547656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2209	2011	402.15
2	Σ	1156	1053	0.35
3	Π	493	449	59.60
3	Π	493	449	59.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.407
C2	0.000	0.000	-0.046
O3	0.000	0.000	1.089

	C1	C2	O3
C1		1.3612	2.4963
C2	1.3612		1.1351
O3	2.4963	1.1351

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

using model chemistry: HF/aug-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	-150.428175
Energy at 298.15K	-150.426789
HF Energy	-150.428175
Nuclear repulsion energy	46.459065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2245	2045	407.94
2	Σ	1194	1087	13.12
3	Π	562	512	8.56
3	Π	459	418	77.53

Number	Element	Mulliken
1	C	-0.102
2	C	0.309
3	O	-0.207

	x	y	z	Total
	0.000	0.000	1.543	1.543
CHELPG
AIM
ESP

<r²>	32.926
(<r²>)^1/2	5.738

	C1	C2	O3
C1		1.3587	2.4991
C2	1.3587		1.1403
O3	2.4991	1.1403

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)