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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	-151.099289
Energy at 298.15K	-151.097585
HF Energy	-151.099289
Nuclear repulsion energy	45.744560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2080	1985	143.71
2	Σ	1119	1068	15.62
3	Π	343	328	47.01
3	Π	343	328	47.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.423
C2	0.000	0.000	-0.057
O3	0.000	0.000	1.110

	C1	C2	O3
C1		1.3652	2.5325
C2	1.3652		1.1673
O3	2.5325	1.1673

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

using model chemistry: HSEh1PBE/6-31G**

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	-151.053458
Energy at 298.15K	-151.051818
HF Energy	-151.053458
Nuclear repulsion energy	45.627944

Number	Element	Mulliken
1	C	-0.065
2	C	0.352
3	O	-0.288

	x	y	z	Total
	0.000	0.000	1.255	1.255
CHELPG
AIM
ESP

<r²>	32.974
(<r²>)^1/2	5.742

	C1	C2	O3
C1		1.3638	2.5371
C2	1.3638		1.1734
O3	2.5371	1.1734

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)