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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	-114.066695
Energy at 298.15K
HF Energy	-114.066695
Nuclear repulsion energy	36.478932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1221	1181	0.00
2	Σ_u	2124	2055	843.28
3	Π_u	116i	113i	18.05
3	Π_u	116i	113i	18.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.306
C3	0.000	0.000	-1.306

	C1	C2	C3
C1		1.3056	1.3056
C2	1.3056		2.6111
C3	1.3056	2.6111

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

using model chemistry: TPSSh/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	-114.066903
Energy at 298.15K
HF Energy	-114.066903
Nuclear repulsion energy	36.656385

Number	Element	Mulliken
1	C	0.817
2	C	-0.408
3	C	-0.408

<r²>	32.089
(<r²>)^1/2	5.665

	C1	C2	C3
C1		1.3058	1.3058
C2	1.3058		2.5475
C3	1.3058	2.5475

Number	Element	Mulliken
1	C	0.972
2	C	-0.486
3	C	-0.486

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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