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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	-151.224709
Energy at 298.15K	-151.223015
HF Energy	-151.224709
Nuclear repulsion energy	45.719057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1988	1963	106.19
2	Σ	1078	1064	27.08
3	Π	348	343	39.05
3	Π	348	343	39.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.422
C2	0.000	0.000	-0.059
O3	0.000	0.000	1.111

	C1	C2	O3
C1		1.3631	2.5328
C2	1.3631		1.1697
O3	2.5328	1.1697

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-151.182168
Energy at 298.15K	-151.180440
HF Energy	-151.182168
Nuclear repulsion energy	45.513928

Number	Element	Mulliken
1	C	-0.322
2	C	0.791
3	O	-0.469

	x	y	z	Total
	0.000	0.000	1.365	1.365
CHELPG
AIM
ESP

<r²>	33.279
(<r²>)^1/2	5.769

	C1	C2	O3
C1		1.3695	2.5443
C2	1.3695		1.1749
O3	2.5443	1.1749

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)