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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	-151.234111
Energy at 298.15K	-151.232463
HF Energy	-151.234111
Nuclear repulsion energy	45.959633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2065	1988	157.09
2	Σ	1106	1065	17.64
3	Π	367	354	45.96
3	Π	367	354	45.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.417
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.105

	C1	C2	O3
C1		1.3609	2.5214
C2	1.3609		1.1605
O3	2.5214	1.1605

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

using model chemistry: B3PW91/6-311G**

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	-151.189964
Energy at 298.15K	-151.188348
HF Energy	-151.189964
Nuclear repulsion energy	45.836119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2066	1990	104.69
2	Σ	1119	1077	34.05
3	Π	485	467	4.54
3	Π	299	288	66.10

Number	Element	Mulliken
1	C	-0.116
2	C	0.269
3	O	-0.152

	x	y	z	Total
	0.000	0.000	1.387	1.387
CHELPG
AIM
ESP

<r²>	32.986
(<r²>)^1/2	5.743

	C1	C2	O3
C1		1.3600	2.5265
C2	1.3600		1.1665
O3	2.5265	1.1665

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

using model chemistry: B3PW91/6-311G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)