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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	-151.281331
Energy at 298.15K	-151.279544
HF Energy	-151.281331
Nuclear repulsion energy	45.412073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1934	1926	92.06
2	Σ	1050	1046	23.56
3	Π	309	308	36.68
3	Π	309	308	36.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.431
C2	0.000	0.000	-0.060
O3	0.000	0.000	1.118

	C1	C2	O3
C1		1.3710	2.5495
C2	1.3710		1.1785
O3	2.5495	1.1785

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

using model chemistry: BLYP/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	-151.243357
Energy at 298.15K	-151.241587
HF Energy	-151.243357
Nuclear repulsion energy	45.288693

Number	Element	Mulliken
1	C	-0.100
2	C	0.210
3	O	-0.109

	x	y	z	Total
	0.000	0.000	1.355	1.355
CHELPG
AIM
ESP

<r²>	33.499
(<r²>)^1/2	5.788

	C1	C2	O3
C1		1.3709	2.5550
C2	1.3709		1.1841
O3	2.5550	1.1841

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

using model chemistry: BLYP/6-311G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)