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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	-151.137123
Energy at 298.15K	-151.135482
HF Energy	-151.137123
Nuclear repulsion energy	46.106071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2084	2000	168.55
2	Σ	1125	1079	17.92
3	Π	369	354	46.81
3	Π	369	354	46.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.412
C2	0.000	0.000	-0.057
O3	0.000	0.000	1.101

	C1	C2	O3
C1		1.3549	2.5128
C2	1.3549		1.1579
O3	2.5128	1.1579

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

using model chemistry: PBE1PBE/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	-151.091840
Energy at 298.15K	-151.090235
HF Energy	-151.091840
Nuclear repulsion energy	45.976849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2086	2002	117.57
2	Σ	1135	1089	34.34
3	Π	476	457	2.35
3	Π	313	300	69.97

Number	Element	Mulliken
1	C	-0.199
2	C	0.332
3	O	-0.132

	x	y	z	Total
	0.000	0.000	1.390	1.390
CHELPG
AIM
ESP

<r²>	32.989
(<r²>)^1/2	5.744

	C1	C2	O3
C1		1.3547	2.5184
C2	1.3547		1.1636
O3	2.5184	1.1636

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

using model chemistry: PBE1PBE/TZVP

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)