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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	-151.318821
Energy at 298.15K	-151.317210
HF Energy	-151.318821
Nuclear repulsion energy	46.019075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2028	1962	146.46
2	Σ	1104	1068	21.58
3	Π	385	372	38.01
3	Π	385	372	38.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.413
C2	0.000	0.000	-0.058
O3	0.000	0.000	1.103

	C1	C2	O3
C1		1.3550	2.5166
C2	1.3550		1.1616
O3	2.5166	1.1616

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

using model chemistry: B3LYPultrafine/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	-151.278970
Energy at 298.15K	-151.277370
HF Energy	-151.278970
Nuclear repulsion energy	45.897559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2034	1968	110.94
2	Σ	1111	1075	34.45
3	Π	483	468	2.27
3	Π	313	303	63.28

Number	Element	Mulliken
1	C	-0.222
2	C	0.343
3	O	-0.121

	x	y	z	Total
	0.000	0.000	1.340	1.340
CHELPG
AIM
ESP

<r²>	33.083
(<r²>)^1/2	5.752

	C1	C2	O3
C1		1.3560	2.5223
C2	1.3560		1.1663
O3	2.5223	1.1663

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)