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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	-151.117977
Energy at 298.15K	-151.116279
HF Energy	-150.990374
Nuclear repulsion energy	45.535920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2027	1924	142.38
2	Σ	1091	1035	12.36
3	Π	350	332	42.88
4	Π	350	332	42.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.428
C2	0.000	0.000	-0.059
O3	0.000	0.000	1.115

	C1	C2	O3
C1		1.3686	2.5430
C2	1.3686		1.1744
O3	2.5430	1.1744

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

using model chemistry: B2PLYP/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	-151.079859
Energy at 298.15K	-151.078202
HF Energy	-150.943461
Nuclear repulsion energy	45.371367

Number	Element	Mulliken
1	C	-0.055
2	C	0.377
3	O	-0.322

<r²>	33.288
(<r²>)^1/2	5.770

	C1	C2	O3
C1		1.3660	2.5495
C2	1.3660		1.1835
O3	2.5495	1.1835

Number	Element	Mulliken
1	C	-0.036
2	C	0.313
3	O	-0.277

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

using model chemistry: B2PLYP/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)