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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	-22.281031
Energy at 298.15K
HF Energy	-22.281031
Nuclear repulsion energy	27.899229

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	2063	2000	0.00	72.54	0.53	0.69
2	Σ_g	915	887	0.00	105.99	0.38	0.55
3	Σ_u	1542	1495	295.89	0.00	0.00	0.00
4	Π_g	543	526	0.00	3.89	0.75	0.86
4	Π_g	543	526	0.00	3.89	0.75	0.86
5	Π_u	232	225	22.93	0.00	0.00	0.00
5	Π_u	232	225	22.93	0.00	0.00	0.00

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	1.974
C4	0.000	0.000	-1.974

	C1	C2	C3	C4
C1		1.3017	1.3231	2.6248
C2	1.3017		2.6248	1.3231
C3	1.3231	2.6248		3.9479
C4	2.6248	1.3231	3.9479

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

using model chemistry: B3LYP/CEP-121G*

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	-22.252374
Energy at 298.15K
HF Energy	-22.252374
Nuclear repulsion energy	27.858331

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	2068	2005	0.00	86.81	0.39	0.56
2	Σ_g	912	884	0.00	86.59	0.31	0.48
3	Σ_u	1552	1505	380.37	0.00	0.00	0.00
4	Π_g	606	588	0.00	8.55	0.75	0.86
4	Π_g	521	505	0.00	4.91	0.75	0.86
5	Π_u	251	244	6.35	0.00	0.00	0.00
5	Π_u	227	220	34.76	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.653
C2	0.000	0.000	-0.653
C3	0.000	0.000	1.977
C4	0.000	0.000	-1.977

	C1	C2	C3	C4
C1		1.3057	1.3237	2.6295
C2	1.3057		2.6295	1.3237
C3	1.3237	2.6295		3.9532
C4	2.6295	1.3237	3.9532

Number	Element	Mulliken
1	C	0.443
2	C	0.443
3	C	-0.443
4	C	-0.443

<r²>	50.532
(<r²>)^1/2	7.109

Number	Element	Mulliken
1	C	0.444
2	C	0.444
3	C	-0.444
4	C	-0.444

<r²>	50.625
(<r²>)^1/2	7.115

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

using model chemistry: B3LYP/CEP-121G*

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)