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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	-113.921588
Energy at 298.15K
HF Energy	-113.921588
Nuclear repulsion energy	36.487217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1185	1172	0.00
2	Σ_u	2071	2050	689.50
3	Π_u	70i	70i	17.39
3	Π_u	70i	70i	17.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.305
C3	0.000	0.000	-1.305

	C1	C2	C3
C1		1.3053	1.3053
C2	1.3053		2.6106
C3	1.3053	2.6106

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-113.921770
Energy at 298.15K
HF Energy	-113.921770
Nuclear repulsion energy	36.736444

Number	Element	Mulliken
1	C	0.021
2	C	-0.010
3	C	-0.010

<r²>	31.940
(<r²>)^1/2	5.652

	C1	C2	C3
C1		1.3063	1.3063
C2	1.3063		2.5170
C3	1.3063	2.5170

Number	Element	Mulliken
1	C	-0.034
2	C	0.017
3	C	0.017

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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