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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	-151.041036
Energy at 298.15K	-151.039178
HF Energy	-151.041036
Nuclear repulsion energy	45.160479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1948	1863	86.18
2	Σ	1082	1035	26.03
3	Π	280	268	39.76
3	Π	280	268	39.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.436
C2	0.000	0.000	-0.065
O3	0.000	0.000	1.125

	C1	C2	O3
C1		1.3708	2.5608
C2	1.3708		1.1900
O3	2.5608	1.1900

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	-150.997980
Energy at 298.15K	-150.996277
HF Energy	-150.997980
Nuclear repulsion energy	45.054937

Number	Element	Mulliken
1	C	0.075
2	C	0.182
3	O	-0.257

	x	y	z	Total
	0.000	0.000	0.997	0.997
CHELPG
AIM
ESP

<r²>	33.719
(<r²>)^1/2	5.807

	C1	C2	O3
C1		1.3700	2.5654
C2	1.3700		1.1954
O3	2.5654	1.1954

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)