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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ

	hartrees
Energy at 0K	-151.939932
Energy at 298.15K
HF Energy	-151.240965
Nuclear repulsion energy	63.437064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2123	2050
2	Σ_g	934	902
3	Σ_u	1588	1533
4	Π_g	375	362
4	Π_g	375	362
5	Π_u	168	162
5	Π_u	168	162

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.645
C2	0.000	0.000	-0.645
C3	0.000	0.000	1.953
C4	0.000	0.000	-1.953

	C1	C2	C3	C4
C1		1.2891	1.3089	2.5980
C2	1.2891		2.5980	1.3089
C3	1.3089	2.5980		3.9069
C4	2.5980	1.3089	3.9069

All results from a given calculation for C₄ (Carbon tetramer)

using model chemistry: CCSD(T)=FULL/cc-pVQZ

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ)

	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	-151.925966
Energy at 298.15K
HF Energy	-151.190721
Nuclear repulsion energy	63.188640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2058	1987
2	Σ_g	918	886
3	Σ_u	1577	1523
4	Π_g	460	444
4	Π_g	275	265
5	Π_u	208	201
5	Π_u	137	133

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.649
C2	0.000	0.000	-0.649
C3	0.000	0.000	1.961
C4	0.000	0.000	-1.961

	C1	C2	C3	C4
C1		1.2972	1.3122	2.6094
C2	1.2972		2.6094	1.3122
C3	1.3122	2.6094		3.9216
C4	2.6094	1.3122	3.9216

All results from a given calculation for C4 (Carbon tetramer)

using model chemistry: CCSD(T)=FULL/cc-pVQZ

States and conformations

State 1 (3Σg)

State 2 (1Σ)

All results from a given calculation for C₄ (Carbon tetramer)

State 1 (³Σ_g)

State 2 (¹Σ)