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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	-151.777716
Energy at 298.15K
HF Energy	-151.212348
Nuclear repulsion energy	62.878725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2085	2005
2	Σ_g	915	880
3	Σ_u	1540	1480
4	Π_g	358	345
4	Π_g	358	345
5	Π_u	175	168
5	Π_u	175	168

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.651
C2	0.000	0.000	-0.651
C3	0.000	0.000	1.971
C4	0.000	0.000	-1.971

	C1	C2	C3	C4
C1		1.3010	1.3202	2.6212
C2	1.3010		2.6212	1.3202
C3	1.3202	2.6212		3.9415
C4	2.6212	1.3202	3.9415

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

using model chemistry: MP4=FULL/6-311G**

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	-151.768967
Energy at 298.15K
HF Energy	-151.161729
Nuclear repulsion energy	62.422652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2019	1941
2	Σ_g	881	847
3	Σ_u	1529	1470
4	Π_g	362	348
4	Π_g	327	315
5	Π_u	198	191
5	Π_u	157	151

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	1.985
C4	0.000	0.000	-1.985

	C1	C2	C3	C4
C1		1.3123	1.3288	2.6411
C2	1.3123		2.6411	1.3288
C3	1.3288	2.6411		3.9699
C4	2.6411	1.3288	3.9699

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

using model chemistry: MP4=FULL/6-311G**

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)