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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	-151.569213
Energy at 298.15K
HF Energy	-151.183418
Nuclear repulsion energy	63.548553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2247	2075	0.00
2	Σ_g	990	914	0.00
3	Σ_u	1668	1540	320.10
4	Π_g	401	370	0.00
4	Π_g	401	370	0.00
5	Π_u	198	183	16.95
5	Π_u	198	183	16.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.643
C2	0.000	0.000	-0.643
C3	0.000	0.000	1.950
C4	0.000	0.000	-1.950

	C1	C2	C3	C4
C1		1.2858	1.3069	2.5928
C2	1.2858		2.5928	1.3069
C3	1.3069	2.5928		3.8997
C4	2.5928	1.3069	3.8997

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

using model chemistry: CID/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	-151.543595
Energy at 298.15K
HF Energy	-151.135099
Nuclear repulsion energy	63.402514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2234	2063	0.00
2	Σ_g	983	908	0.00
3	Σ_u	1674	1547	402.99
4	Π_g	424	392	0.00
4	Π_g	383	354	0.00
5	Π_u	206	190	5.85
5	Π_u	194	179	27.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.646
C2	0.000	0.000	-0.646
C3	0.000	0.000	1.954
C4	0.000	0.000	-1.954

	C1	C2	C3	C4
C1		1.2924	1.3078	2.6002
C2	1.2924		2.6002	1.3078
C3	1.3078	2.6002		3.9079
C4	2.6002	1.3078	3.9079

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

using model chemistry: CID/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)