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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	-151.207412
Energy at 298.15K	-151.205780
HF Energy	-151.207412
Nuclear repulsion energy	45.822998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2080	1981	192.19
2	Σ	1119	1066	16.85
3	Π	375	357	41.72
3	Π	375	357	41.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.419
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.106

	C1	C2	O3
C1		1.3624	2.5253
C2	1.3624		1.1629
O3	2.5253	1.1629

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

using model chemistry: wB97X-D/cc-pVDZ

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	-151.166832
Energy at 298.15K	-151.165210
HF Energy	-151.166832
Nuclear repulsion energy	45.697514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2090	1991	145.18
2	Σ	1129	1076	32.78
3	Π	441	420	2.35
3	Π	324	309	65.19

Number	Element	Mulliken
1	C	-0.215
2	C	0.516
3	O	-0.300

	x	y	z	Total
	0.000	0.000	1.290	1.290
CHELPG
AIM
ESP

<r²>	33.289
(<r²>)^1/2	5.770

	C1	C2	O3
C1		1.3646	2.5310
C2	1.3646		1.1664
O3	2.5310	1.1664

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)