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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D*H	¹Σ_g
1	2	yes	C2V	¹A₁

	hartrees
Energy at 0K	-114.061561
Energy at 298.15K
HF Energy	-114.061561
Nuclear repulsion energy	36.603899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1237	1200	0.00
2	Σ_u	2145	2082	866.75
3	Π_u	118i	115i	16.37
3	Π_u	118i	115i	16.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.301
C3	0.000	0.000	-1.301

	C1	C2	C3
C1		1.3011	1.3011
C2	1.3011		2.6022
C3	1.3011	2.6022

All results from a given calculation for C₃ (carbon trimer)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

	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	-114.061668
Energy at 298.15K
HF Energy	-114.061668
Nuclear repulsion energy	36.682721

Number	Element	Mulliken
1	C	0.809
2	C	-0.404
3	C	-0.404

<r²>	32.034
(<r²>)^1/2	5.660

	C1	C2	C3
C1		1.3010	1.3010
C2	1.3010		2.5751
C3	1.3010	2.5751

Number	Element	Mulliken
1	C	0.919
2	C	-0.459
3	C	-0.459

All results from a given calculation for C3 (carbon trimer)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

All results from a given calculation for C₃ (carbon trimer)