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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	-113.717890
Energy at 298.15K
HF Energy	-113.365119
Nuclear repulsion energy	36.133466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1183	1146	0.00
2	Σ_u	2127	2062	493.33
3	Π_u	70i	68i	24.37
3	Π_u	70i	68i	24.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.318
C3	0.000	0.000	-1.318

	C1	C2	C3
C1		1.3181	1.3181
C2	1.3181		2.6361
C3	1.3181	2.6361

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

using model chemistry: MP2=FULL/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	-113.717899
Energy at 298.15K
HF Energy	-113.365184
Nuclear repulsion energy	36.153444

	C1	C2	C3
C1		1.3179	1.3179
C2	1.3179		2.6303
C3	1.3179	2.6303

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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