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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	-22.234219
Energy at 298.15K
HF Energy	-22.234219
Nuclear repulsion energy	27.584950

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	2053	2001	0.00	92.12	0.57	0.72
2	Σ_g	882	859	0.00	112.64	0.41	0.58
3	Σ_u	1466	1429	304.27	0.00	0.00	0.00
4	Π_g	569	555	0.00	4.74	0.75	0.86
4	Π_g	569	555	0.00	4.74	0.75	0.86
5	Π_u	227	221	19.44	0.00	0.00	0.00
5	Π_u	227	221	19.44	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	1.997
C4	0.000	0.000	-1.997

	C1	C2	C3	C4
C1		1.3068	1.3441	2.6509
C2	1.3068		2.6509	1.3441
C3	1.3441	2.6509		3.9950
C4	2.6509	1.3441	3.9950

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	-22.207222
Energy at 298.15K
HF Energy	-22.207222
Nuclear repulsion energy	27.552408

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	2060	2008	0.00	90.58	0.39	0.56
2	Σ_g	881	859	0.00	93.42	0.32	0.48
3	Σ_u	1486	1448	394.54	0.00	0.00	0.00
4	Π_g	627	611	0.00	11.36	0.75	0.86
4	Π_g	566	552	0.00	3.60	0.75	0.86
5	Π_u	238	232	29.42	0.00	0.00	0.00
5	Π_u	236	230	3.86	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.656
C2	0.000	0.000	-0.656
C3	0.000	0.000	2.000
C4	0.000	0.000	-2.000

	C1	C2	C3	C4
C1		1.3112	1.3439	2.6551
C2	1.3112		2.6551	1.3439
C3	1.3439	2.6551		3.9990
C4	2.6551	1.3439	3.9990

Number	Element	Mulliken
1	C	0.374
2	C	0.374
3	C	-0.374
4	C	-0.374

<r²>	51.596
(<r²>)^1/2	7.183

Number	Element	Mulliken
1	C	0.380
2	C	0.380
3	C	-0.380
4	C	-0.380

<r²>	51.655
(<r²>)^1/2	7.187

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)