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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	-151.251695
Energy at 298.15K	-151.250189
HF Energy	-151.251695
Nuclear repulsion energy	46.202580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2104	1991	227.05
2	Σ	1139	1078	15.10
3	Π	439	415	38.34
3	Π	439	415	38.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.408
C2	0.000	0.000	-0.057
O3	0.000	0.000	1.099

	C1	C2	O3
C1		1.3514	2.5073
C2	1.3514		1.1559
O3	2.5073	1.1559

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

using model chemistry: M06-2X/TZVP

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	-151.210032
Energy at 298.15K	-151.208494
HF Energy	-151.210032
Nuclear repulsion energy	46.055536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2113	1999	169.32
2	Σ	1141	1080	30.97
3	Π	494	467	3.42
3	Π	359	340	62.83

Number	Element	Mulliken
1	C	-0.181
2	C	0.364
3	O	-0.183

	x	y	z	Total
	0.000	0.000	1.233	1.233
CHELPG
AIM
ESP

<r²>	32.939
(<r²>)^1/2	5.739

	C1	C2	O3
C1		1.3558	2.5153
C2	1.3558		1.1595
O3	2.5153	1.1595

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

using model chemistry: M06-2X/TZVP

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)