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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	-151.660137
Energy at 298.15K
HF Energy	-151.194664
Nuclear repulsion energy	62.261778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2074	2005
2	Σ_g	915	885
3	Σ_u	1537	1486
4	Π_g	409	395
4	Π_g	409	395
5	Π_u	173	168
5	Π_u	173	168

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.657
C2	0.000	0.000	-0.657
C3	0.000	0.000	1.990
C4	0.000	0.000	-1.990

	C1	C2	C3	C4
C1		1.3138	1.3328	2.6466
C2	1.3138		2.6466	1.3328
C3	1.3328	2.6466		3.9794
C4	2.6466	1.3328	3.9794

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

using model chemistry: MP4/cc-pVDZ

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	-151.651465
Energy at 298.15K
HF Energy	-151.143446
Nuclear repulsion energy	61.810005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2006	1940
2	Σ_g	879	850
3	Σ_u	1523	1472
4	Π_g	428	414
4	Π_g	368	356
5	Π_u	196	190
5	Π_u	153	148

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.663
C2	0.000	0.000	-0.663
C3	0.000	0.000	2.004
C4	0.000	0.000	-2.004

	C1	C2	C3	C4
C1		1.3252	1.3415	2.6667
C2	1.3252		2.6667	1.3415
C3	1.3415	2.6667		4.0082
C4	2.6667	1.3415	4.0082

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

using model chemistry: MP4/cc-pVDZ

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)