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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	-113.930685
Energy at 298.15K
HF Energy	-113.930685
Nuclear repulsion energy	36.614636

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	2069	2069	763.34
3	Π_u	64i	64i	23.64
3	Π_u	64i	64i	23.64

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		1.3007	1.3007
C2	1.3007		2.6015
C3	1.3007	2.6015

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-113.930789
Energy at 298.15K
HF Energy	-113.930789
Nuclear repulsion energy	36.795906

Number	Element	Mulliken
1	C	1.064
2	C	-0.532
3	C	-0.532

<r²>	32.024
(<r²>)^1/2	5.659

	C1	C2	C3
C1		1.3013	1.3013
C2	1.3013		2.5341
C3	1.3013	2.5341

Number	Element	Mulliken
1	C	0.745
2	C	-0.373
3	C	-0.373

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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