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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	-151.146814
Energy at 298.15K	-151.145000
HF Energy	-151.146814
Nuclear repulsion energy	45.209999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1938	1848	81.37
2	Σ	1084	1034	27.09
3	Π	298	284	32.83
3	Π	298	284	32.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.433
C2	0.000	0.000	-0.066
O3	0.000	0.000	1.124

	C1	C2	O3
C1		1.3676	2.5574
C2	1.3676		1.1898
O3	2.5574	1.1898

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

using model chemistry: B1B95/6-31G

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	-151.106522
Energy at 298.15K	-151.104817
HF Energy	-151.106522
Nuclear repulsion energy	45.108119

Number	Element	Mulliken
1	C	0.072
2	C	0.181
3	O	-0.253

	x	y	z	Total
	0.000	0.000	0.928	0.928
CHELPG
AIM
ESP

<r²>	33.606
(<r²>)^1/2	5.797

	C1	C2	O3
C1		1.3680	2.5623
C2	1.3680		1.1942
O3	2.5623	1.1942

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

using model chemistry: B1B95/6-31G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)