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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	-150.851509
Energy at 298.15K	-150.849804
HF Energy	-150.459153
Nuclear repulsion energy	45.495225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2040	1920	192.16
2	Σ	1095	1031	7.40
3	Π	344	324	44.03
3	Π	344	324	44.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.430
C2	0.000	0.000	-0.058
O3	0.000	0.000	1.116

	C1	C2	O3
C1		1.3727	2.5464
C2	1.3727		1.1737
O3	2.5464	1.1737

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

using model chemistry: QCISD/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	-150.818072
Energy at 298.15K	-150.816435
HF Energy	-150.398303
Nuclear repulsion energy	45.282850

	C1	C2	O3
C1		1.3683	2.5543
C2	1.3683		1.1861
O3	2.5543	1.1861

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

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

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)