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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	-151.149893
Energy at 298.15K	-151.148255
HF Energy	-151.016540
Nuclear repulsion energy	45.521786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2011	2011	168.35
2	Σ	1076	1076	16.82
3	Π	373	373	35.67
3	Π	373	373	35.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.431
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.115

	C1	C2	O3
C1		1.3748	2.5460
C2	1.3748		1.1712
O3	2.5460	1.1712

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

using model chemistry: B2PLYP/aug-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	-151.111893
Energy at 298.15K	-151.110249
HF Energy	-150.969611
Nuclear repulsion energy	45.338399

Number	Element	Mulliken
1	C	-0.179
2	C	0.342
3	O	-0.162

<r²>	33.691
(<r²>)^1/2	5.804

	C1	C2	O3
C1		1.3741	2.5539
C2	1.3741		1.1799
O3	2.5539	1.1799

Number	Element	Mulliken
1	C	-0.139
2	C	0.262
3	O	-0.123

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)