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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	-113.934140
Energy at 298.15K
HF Energy	-113.934140
Nuclear repulsion energy	36.608953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1186	1173	0.00
2	Σ_u	2067	2044	762.87
3	Π_u	63i	63i	22.89
3	Π_u	63i	63i	22.89

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		1.3009	1.3009
C2	1.3009		2.6019
C3	1.3009	2.6019

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-113.934239
Energy at 298.15K
HF Energy	-113.934239
Nuclear repulsion energy	36.797462

Number	Element	Mulliken
1	C	0.574
2	C	-0.287
3	C	-0.287

<r²>	32.024
(<r²>)^1/2	5.659

	C1	C2	C3
C1		1.3017	1.3017
C2	1.3017		2.5309
C3	1.3017	2.5309

Number	Element	Mulliken
1	C	0.491
2	C	-0.245
3	C	-0.245

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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