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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	-149.108058
Energy at 298.15K	-149.105894
HF Energy	-149.108058
Nuclear repulsion energy	44.231112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1926	1701	3.26
2	Σ	1140	1007	19.05
3	Π	193	171	17.82
3	Π	193	171	17.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.454
C2	0.000	0.000	-0.081
O3	0.000	0.000	1.151

	C1	C2	O3
C1		1.3733	2.6057
C2	1.3733		1.2324
O3	2.6057	1.2324

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

using model chemistry: HSEh1PBE/STO-3G

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	-149.059305
Energy at 298.15K	-149.057400
HF Energy	-149.059305
Nuclear repulsion energy	44.162905

Number	Element	Mulliken
1	C	-0.026
2	C	0.069
3	O	-0.044

	x	y	z	Total
	0.000	0.000	1.304	1.304
CHELPG
AIM
ESP

<r²>	33.068
(<r²>)^1/2	5.751

	C1	C2	O3
C1		1.3739	2.6092
C2	1.3739		1.2353
O3	2.6092	1.2353

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)