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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	-114.014247
Energy at 298.15K
HF Energy	-114.014247
Nuclear repulsion energy	36.668212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1189	1189	0.00
2	Σ_u	2067	2067	790.00
3	Π_u	19i	19i	20.87
3	Π_u	19i	19i	20.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.299
C3	0.000	0.000	-1.299

	C1	C2	C3
C1		1.2988	1.2988
C2	1.2988		2.5977
C3	1.2988	2.5977

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

using model chemistry: B97D3/aug-cc-pVQZ

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	-114.014253
Energy at 298.15K
HF Energy	-114.014253
Nuclear repulsion energy	36.713601

Number	Element	Mulliken
1	C	-0.044
2	C	0.022
3	C	0.022

<r²>	31.901
(<r²>)^1/2	5.648

	C1	C2	C3
C1		1.2990	1.2990
C2	1.2990		2.5803
C3	1.2990	2.5803

Number	Element	Mulliken
1	C	-0.044
2	C	0.022
3	C	0.022

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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