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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	-151.619464
Energy at 298.15K
HF Energy	-151.182808
Nuclear repulsion energy	63.238996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2186	2069	0.00
2	Σ_g	967	915	0.00
3	Σ_u	1626	1539	393.68
4	Π_g	363	343	0.00
4	Π_g	363	343	0.00
5	Π_u	186	176	13.59
5	Π_u	186	176	13.59

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	1.959
C4	0.000	0.000	-1.959

	C1	C2	C3	C4
C1		1.2924	1.3131	2.6056
C2	1.2924		2.6056	1.3131
C3	1.3131	2.6056		3.9187
C4	2.6056	1.3131	3.9187

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

using model chemistry: CCD/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	-151.606309
Energy at 298.15K
HF Energy	-151.133842
Nuclear repulsion energy	62.934038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2139	2025	0.00
2	Σ_g	945	895	0.00
3	Σ_u	1619	1533	368.40
4	Π_g	372	352	0.00
4	Π_g	322	305	0.00
5	Π_u	194	183	5.48
5	Π_u	176	167	24.62

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	1.969
C4	0.000	0.000	-1.969

	C1	C2	C3	C4
C1		1.3020	1.3175	2.6195
C2	1.3020		2.6195	1.3175
C3	1.3175	2.6195		3.9370
C4	2.6195	1.3175	3.9370

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

using model chemistry: CCD/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)