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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	-151.116283
HF Energy	-150.990375
Nuclear repulsion energy	45.537136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2027	2027	142.24
2	Σ	1091	1091	12.39
3	Π	350	350	42.90
3	Π	350	350	42.90

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		1.3685	2.5429
C2	1.3685		1.1745
O3	2.5429	1.1745

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	-151.078206
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>	33.286
(<r²>)^1/2	5.769

	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)