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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	-151.314027
Energy at 298.15K	-151.312378
HF Energy	-151.314027
Nuclear repulsion energy	46.013036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2033	1958	150.42
2	Σ	1111	1071	20.19
3	Π	366	353	42.14
3	Π	366	353	42.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.413
C2	0.000	0.000	-0.059
O3	0.000	0.000	1.104

	C1	C2	O3
C1		1.3533	2.5163
C2	1.3533		1.1629
O3	2.5163	1.1629

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

using model chemistry: B3LYPultrafine/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	-151.274354
Energy at 298.15K	-151.272738
HF Energy	-151.274354
Nuclear repulsion energy	45.888172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2043	1968	112.26
2	Σ	1119	1078	34.06
3	Π	467	450	2.31
3	Π	311	300	69.99

Number	Element	Mulliken
1	C	-0.197
2	C	0.345
3	O	-0.147

	x	y	z	Total
	0.000	0.000	1.333	1.333
CHELPG
AIM
ESP

<r²>	33.112
(<r²>)^1/2	5.754

	C1	C2	O3
C1		1.3548	2.5223
C2	1.3548		1.1675
O3	2.5223	1.1675

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)