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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	-151.151717
Energy at 298.15K	-151.150071
HF Energy	-151.151717
Nuclear repulsion energy	46.117115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2083	2000	169.90
2	Σ	1124	1080	17.97
3	Π	367	353	48.32
3	Π	367	353	48.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.411
C2	0.000	0.000	-0.057
O3	0.000	0.000	1.101

	C1	C2	O3
C1		1.3544	2.5121
C2	1.3544		1.1577
O3	2.5121	1.1577

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

using model chemistry: HSEh1PBE/TZVP

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	-151.106478
Energy at 298.15K	-151.104873
HF Energy	-151.106478
Nuclear repulsion energy	45.985953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2084	2001	118.15
2	Σ	1134	1089	34.29
3	Π	477	458	2.39
3	Π	313	300	70.87

Number	Element	Mulliken
1	C	-0.200
2	C	0.338
3	O	-0.137

	x	y	z	Total
	0.000	0.000	1.388	1.388
CHELPG
AIM
ESP

<r²>	32.985
(<r²>)^1/2	5.743

	C1	C2	O3
C1		1.3542	2.5178
C2	1.3542		1.1635
O3	2.5178	1.1635

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)