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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	46.015767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2028	1962	146.96
2	Σ	1103	1067	21.47
3	Π	385	372	38.05
4	Π	385	372	38.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.413
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.102

	C1	C2	O3
C1		1.3565	2.5143
C2	1.3565		1.1578
O3	2.5143	1.1578

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

using model chemistry: B3LYP/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	-151.278971
Energy at 298.15K	-151.277372
HF Energy	-151.278971
Nuclear repulsion energy	45.893680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2033	1967	110.87
2	Σ	1110	1074	34.48
3	Π	484	468	2.27
4	Π	314	304	63.27

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>	33.087
(<r²>)^1/2	5.752

	C1	C2	O3
C1		1.3577	2.5190
C2	1.3577		1.1613
O3	2.5190	1.1613

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)