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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	-151.254351
Energy at 298.15K	-151.252765
HF Energy	-151.254351
Nuclear repulsion energy	46.179069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2089	1995	193.58
2	Σ	1129	1078	15.87
3	Π	397	379	44.74
3	Π	397	379	44.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.409
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.099

	C1	C2	O3
C1		1.3530	2.5074
C2	1.3530		1.1544
O3	2.5074	1.1544

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

using model chemistry: wB97X-D/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	-151.213382
Energy at 298.15K	-151.211791
HF Energy	-151.213382
Nuclear repulsion energy	46.043106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2097	2003	148.40
2	Σ	1135	1084	30.86
3	Π	478	456	2.94
3	Π	323	309	69.89

Number	Element	Mulliken
1	C	-0.201
2	C	0.353
3	O	-0.152

	x	y	z	Total
	0.000	0.000	1.399	1.399
CHELPG
AIM
ESP

<r²>	32.900
(<r²>)^1/2	5.736

	C1	C2	O3
C1		1.3556	2.5134
C2	1.3556		1.1578
O3	2.5134	1.1578

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

using model chemistry: wB97X-D/TZVP

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)