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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	-151.245124
Energy at 298.15K	-151.243513
HF Energy	-151.245124
Nuclear repulsion energy	46.091116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2078	1995	160.19
2	Σ	1120	1075	17.81
3	Π	384	369	41.47
3	Π	384	369	41.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.412
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.102

	C1	C2	O3
C1		1.3559	2.5138
C2	1.3559		1.1579
O3	2.5138	1.1579

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

using model chemistry: B1B95/6-311G**

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	-151.202909
Energy at 298.15K	-151.201309
HF Energy	-151.202909
Nuclear repulsion energy	45.964336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2084	2001	113.43
2	Σ	1128	1083	33.58
3	Π	487	468	4.71
3	Π	310	297	65.01

Number	Element	Mulliken
1	C	-0.114
2	C	0.264
3	O	-0.150

	x	y	z	Total
	0.000	0.000	1.342	1.342
CHELPG
AIM
ESP

<r²>	32.811
(<r²>)^1/2	5.728

	C1	C2	O3
C1		1.3567	2.5196
C2	1.3567		1.1630
O3	2.5196	1.1630

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

using model chemistry: B1B95/6-311G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)