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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	-151.168007
Energy at 298.15K	-151.166161
HF Energy	-151.168007
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1973	1934	89.08
2	Σ	1073	1052	21.98
3	Π	287	282	39.00
3	Π	287	282	39.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.435
C2	0.000	0.000	-0.061
O3	0.000	0.000	1.122

	C1	C2	O3
C1		1.3742	2.5572
C2	1.3742		1.1830
O3	2.5572	1.1830

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

using model chemistry: B97D3/6-31G*

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	-151.125458
Energy at 298.15K	-151.123637
HF Energy	-151.125458
Nuclear repulsion energy

Number	Element	Mulliken
1	C	-0.076
2	C	0.348
3	O	-0.272

	x	y	z	Total
	0.000	0.000	1.215	1.215
CHELPG
AIM
ESP

<r²>	33.323
(<r²>)^1/2	5.773

	C1	C2	O3
C1		1.3780	2.5665
C2	1.3780		1.1884
O3	2.5665	1.1884

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

using model chemistry: B97D3/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)