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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	-151.670245
Energy at 298.15K
HF Energy	-151.181810
Nuclear repulsion energy	62.916576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2108	2027
2	Σ_g	933	897
3	Σ_u	1567	1507
4	Π_g	378	364
4	Π_g	378	364
5	Π_u	177	171
5	Π_u	177	171

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.650
C2	0.000	0.000	-0.650
C3	0.000	0.000	1.969
C4	0.000	0.000	-1.969

	C1	C2	C3	C4
C1		1.3010	1.3190	2.6200
C2	1.3010		2.6200	1.3190
C3	1.3190	2.6200		3.9390
C4	2.6200	1.3190	3.9390

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

using model chemistry: MP4=FULL/6-31G*

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	-151.661389
Energy at 298.15K
HF Energy	-151.131760
Nuclear repulsion energy	62.451828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2040	1962
2	Σ_g	897	863
3	Σ_u	1558	1498
4	Π_g	378	364
4	Π_g	343	330
5	Π_u	195	187
5	Π_u	163	157

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.656
C2	0.000	0.000	-0.656
C3	0.000	0.000	1.983
C4	0.000	0.000	-1.983

	C1	C2	C3	C4
C1		1.3128	1.3270	2.6398
C2	1.3128		2.6398	1.3270
C3	1.3270	2.6398		3.9667
C4	2.6398	1.3270	3.9667

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

using model chemistry: MP4=FULL/6-31G*

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)