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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	-151.668709
Energy at 298.15K
HF Energy	-151.194212
Nuclear repulsion energy	62.170483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2077	1979
2	Σ_g	908	866
3	Σ_u	1545	1473
4	Π_g	348	332
4	Π_g	348	332
5	Π_u	120	115
5	Π_u	120	115

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	1.994
C4	0.000	0.000	-1.994

	C1	C2	C3	C4
C1		1.3128	1.3371	2.6499
C2	1.3128		2.6499	1.3371
C3	1.3371	2.6499		3.9870
C4	2.6499	1.3371	3.9870

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

using model chemistry: QCISD(T)/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	-151.654470
Energy at 298.15K
HF Energy	-151.143891
Nuclear repulsion energy	61.881326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2003	1909
2	Σ_g	889	848
3	Σ_u	1533	1461
4	Π_g	429	409
4	Π_g	253	241
5	Π_u	194	185
5	Π_u	128	122

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.661
C2	0.000	0.000	-0.661
C3	0.000	0.000	2.002
C4	0.000	0.000	-2.002

	C1	C2	C3	C4
C1		1.3224	1.3407	2.6631
C2	1.3224		2.6631	1.3407
C3	1.3407	2.6631		4.0038
C4	2.6631	1.3407	4.0038

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

using model chemistry: QCISD(T)/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)