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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	-148.617204
Energy at 298.15K	-148.615117
HF Energy	-148.465059
Nuclear repulsion energy	44.211544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1835	1631	43.93
2	Σ	1117	993	45.92
3	Π	223	198	29.56
3	Π	223	198	29.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.460
C2	0.000	0.000	-0.074
O3	0.000	0.000	1.151

	C1	C2	O3
C1		1.3862	2.6109
C2	1.3862		1.2247
O3	2.6109	1.2247

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

using model chemistry: MP2=FULL/STO-3G

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	-148.590258
Energy at 298.15K	-148.588363
HF Energy	-148.395257
Nuclear repulsion energy	43.665874

	C1	C2	O3
C1		1.3880	2.6384
C2	1.3880		1.2504
O3	2.6384	1.2504

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)