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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	-151.019800
Energy at 298.15K	-151.017901
HF Energy	-150.924446
Nuclear repulsion energy	44.826866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1875	1875	104.07
2	Σ	1033	1033	20.58
3	Π	268	268	38.03
3	Π	268	268	38.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.446
C2	0.000	0.000	-0.065
O3	0.000	0.000	1.134

	C1	C2	O3
C1		1.3811	2.5799
C2	1.3811		1.1988
O3	2.5799	1.1988

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

using model chemistry: B2PLYP/6-31G

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	-150.984909
Energy at 298.15K	-150.983146
HF Energy	-150.880151
Nuclear repulsion energy	44.658317

Number	Element	Mulliken
1	C	0.092
2	C	0.204
3	O	-0.296

<r²>	34.206
(<r²>)^1/2	5.849

	C1	C2	O3
C1		1.3779	2.5867
C2	1.3779		1.2088
O3	2.5867	1.2088

Number	Element	Mulliken
1	C	0.100
2	C	0.158
3	O	-0.258

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

using model chemistry: B2PLYP/6-31G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)