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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	-150.647673
Energy at 298.15K
HF Energy	-150.322651
Nuclear repulsion energy	62.458971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2044	1983
2	Σ_g	887	860
3	Σ_u	1424	1381
4	Π_g	238i	231i
4	Π_g	238i	231i
5	Π_u	91	88
5	Π_u	91	88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.648
C2	0.000	0.000	-0.648
C3	0.000	0.000	1.985
C4	0.000	0.000	-1.985

	C1	C2	C3	C4
C1		1.2968	1.3370	2.6338
C2	1.2968		2.6338	1.3370
C3	1.3370	2.6338		3.9708
C4	2.6338	1.3370	3.9708

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

using model chemistry: MP4/3-21G

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	-150.640288
Energy at 298.15K
HF Energy	-150.278083
Nuclear repulsion energy	62.007737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1976	1916
2	Σ_g	849	823
3	Σ_u	1434	1391
4	Π_g	106i	102i
4	Π_g	220i	213i
5	Π_u	125	122
5	Π_u	111	108

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.655
C2	0.000	0.000	-0.655
C3	0.000	0.000	2.000
C4	0.000	0.000	-2.000

	C1	C2	C3	C4
C1		1.3092	1.3449	2.6541
C2	1.3092		2.6541	1.3449
C3	1.3449	2.6541		3.9990
C4	2.6541	1.3449	3.9990

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

using model chemistry: MP4/3-21G

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)