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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	-114.015773
Energy at 298.15K
HF Energy	-114.015773
Nuclear repulsion energy	36.644151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1249	1196	0.00
2	Σ_u	2164	2074	923.12
3	Π_u	121i	116i	16.23
3	Π_u	121i	116i	16.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.300
C3	0.000	0.000	-1.300

	C1	C2	C3
C1		1.2997	1.2997
C2	1.2997		2.5994
C3	1.2997	2.5994

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

using model chemistry: mPW1PW91/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	-114.016005
Energy at 298.15K
HF Energy	-114.016005
Nuclear repulsion energy	36.860145

Number	Element	Mulliken
1	C	0.847
2	C	-0.423
3	C	-0.423

<r²>	31.884
(<r²>)^1/2	5.647

	C1	C2	C3
C1		1.2998	1.2998
C2	1.2998		2.5243
C3	1.2998	2.5243

Number	Element	Mulliken
1	C	0.977
2	C	-0.489
3	C	-0.489

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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