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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	-151.004381
Energy at 298.15K	-151.002814
HF Energy	-150.520218
Nuclear repulsion energy	45.914268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2050	1973	224.74
2	Σ	1092	1051	9.39
3	Π	408	393	37.84
3	Π	408	393	37.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.420
C2	0.000	0.000	-0.054
O3	0.000	0.000	1.105

	C1	C2	O3
C1		1.3661	2.5254
C2	1.3661		1.1593
O3	2.5254	1.1593

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

using model chemistry: QCISD/aug-cc-pVTZ

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	-150.971130
Energy at 298.15K	-150.969568
HF Energy	-150.459016
Nuclear repulsion energy	45.713465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2017	1941	127.44
2	Σ	1107	1065	30.24
3	Π	482	464	1.95
3	Π	348	335	55.12

	C1	C2	O3
C1		1.3642	2.5335
C2	1.3642		1.1693
O3	2.5335	1.1693

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

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)