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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	-151.840202
Energy at 298.15K
HF Energy	-151.734884
Nuclear repulsion energy	62.612829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2119	2119	0.00	51.59	0.66	0.79
2	Σ_g	914	914	0.00	67.36	0.45	0.63
3	Σ_u	1517	1517	270.01	0.00	0.00	0.00
4	Π_g	68i	68i	0.00	4.48	0.75	0.86
4	Π_g	68i	68i	0.00	4.48	0.75	0.86
5	Π_u	126	126	20.19	0.00	0.00	0.00
5	Π_u	126	126	20.19	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.649
C2	0.000	0.000	-0.649
C3	0.000	0.000	1.980
C4	0.000	0.000	-1.980

	C1	C2	C3	C4
C1		1.2979	1.3308	2.6287
C2	1.2979		2.6287	1.3308
C3	1.3308	2.6287		3.9595
C4	2.6287	1.3308	3.9595

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

using model chemistry: B2PLYP=FULL/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	-151.818164
Energy at 298.15K
HF Energy	-151.702596
Nuclear repulsion energy	62.446733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2103	2103	0.00	37.09	0.41	0.59
2	Σ_g	904	904	0.00	67.32	0.34	0.51
3	Σ_u	1533	1533	325.79	0.00	0.55	0.71
4	Π_g	228	228	0.00	8.97	0.75	0.86
4	Π_g	62	62	0.00	56.80	0.75	0.86
5	Π_u	151	151	29.38	0.00	0.75	0.86
5	Π_u	138	138	5.55	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.652
C2	0.000	0.000	-0.652
C3	0.000	0.000	1.985
C4	0.000	0.000	-1.985

	C1	C2	C3	C4
C1		1.3037	1.3329	2.6366
C2	1.3037		2.6366	1.3329
C3	1.3329	2.6366		3.9695
C4	2.6366	1.3329	3.9695

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

using model chemistry: B2PLYP=FULL/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)