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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	-151.115487
Energy at 298.15K	-151.113847
HF Energy	-151.115487
Nuclear repulsion energy	45.772517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2078	1999	160.14
2	Σ	1117	1074	17.72
3	Π	371	357	43.62
3	Π	371	357	43.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.424
C2	0.000	0.000	-0.055
O3	0.000	0.000	1.109

	C1	C2	O3
C1		1.3686	2.5325
C2	1.3686		1.1639
O3	2.5325	1.1639

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

using model chemistry: HSEh1PBE/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	-151.069527
Energy at 298.15K	-151.067922
HF Energy	-151.069527
Nuclear repulsion energy	45.644830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2081	2001	106.73
2	Σ	1130	1087	34.54
3	Π	486	468	5.06
3	Π	306	295	60.95

Number	Element	Mulliken
1	C	-0.153
2	C	0.185
3	O	-0.032

	x	y	z	Total
	0.000	0.000	1.449	1.449
CHELPG
AIM
ESP

<r²>	33.095
(<r²>)^1/2	5.753

	C1	C2	O3
C1		1.3679	2.5379
C2	1.3679		1.1700
O3	2.5379	1.1700

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)