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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	-151.283552
Energy at 298.15K	-151.281890
HF Energy	-151.283552
Nuclear repulsion energy	45.673517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2021	1961	144.01
2	Σ	1096	1063	23.02
3	Π	361	350	34.93
3	Π	361	350	34.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.425
C2	0.000	0.000	-0.057
O3	0.000	0.000	1.112

	C1	C2	O3
C1		1.3675	2.5365
C2	1.3675		1.1690
O3	2.5365	1.1690

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

using model chemistry: B3LYPultrafine/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	-151.243441
Energy at 298.15K	-151.241791
HF Energy	-151.243441
Nuclear repulsion energy	45.547484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2028	1968	107.91
2	Σ	1103	1071	36.63
3	Π	461	447	1.80
3	Π	287	278	59.64

Number	Element	Mulliken
1	C	-0.291
2	C	0.380
3	O	-0.090

	x	y	z	Total
	0.000	0.000	1.290	1.290
CHELPG
AIM
ESP

<r²>	33.453
(<r²>)^1/2	5.784

	C1	C2	O3
C1		1.3690	2.5427
C2	1.3690		1.1737
O3	2.5427	1.1737

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)