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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	-151.240669
Energy at 298.15K	-151.239164
HF Energy	-151.240669
Nuclear repulsion energy	46.113479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2101	2101	216.62
2	Σ	1126	1126	13.35
3	Π	441	441	39.08
3	Π	441	441	39.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.413
C2	0.000	0.000	-0.055
O3	0.000	0.000	1.101

	C1	C2	O3
C1		1.3573	2.5133
C2	1.3573		1.1561
O3	2.5133	1.1561

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

using model chemistry: M06-2X/6-311G**

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	-151.198993
Energy at 298.15K	-151.197467
HF Energy	-151.198993
Nuclear repulsion energy	45.986653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2115	2115	160.35
2	Σ	1136	1136	29.33
3	Π	509	509	6.62
3	Π	360	360	59.34

Number	Element	Mulliken
1	C	-0.114
2	C	0.288
3	O	-0.173

	x	y	z	Total
	0.000	0.000	1.263	1.263
CHELPG
AIM
ESP

<r²>	32.903
(<r²>)^1/2	5.736

	C1	C2	O3
C1		1.3602	2.5200
C2	1.3602		1.1598
O3	2.5200	1.1598

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

using model chemistry: M06-2X/6-311G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)