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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	-21.828666
Energy at 298.15K
HF Energy	-21.572103
Nuclear repulsion energy	26.815004

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	2024	1956	0.00	122.38	0.43	0.60
2	Σ_g	872	842	0.00	151.10	0.28	0.43
3	Σ_u	1432	1384	637.87	0.00	0.33	0.50
4	Π_g	151	146	0.00	3.25	0.75	0.86
4	Π_g	151	146	0.00	3.25	0.75	0.86
5	Π_u	166	160	11.49	0.00	0.75	0.86
5	Π_u	166	160	11.49	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.675
C2	0.000	0.000	-0.675
C3	0.000	0.000	2.054
C4	0.000	0.000	-2.054

	C1	C2	C3	C4
C1		1.3492	1.3797	2.7289
C2	1.3492		2.7289	1.3797
C3	1.3797	2.7289		4.1086
C4	2.7289	1.3797	4.1086

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

using model chemistry: MP2/CEP-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	-21.816938
Energy at 298.15K
HF Energy	-21.528117
Nuclear repulsion energy	26.655648

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	1985	1918	0.00	0.75	0.75	0.86
2	Σ_g	840	812	0.00	32.24	0.36	0.53
3	Σ_u	1430	1382	458.33	0.00	0.33	0.50
4	Π_g	211	204	0.00	1.06	0.75	0.86
4	Π_g	254i	245i	0.00	7.04	0.75	0.86
5	Π_u	176	170	24.90	0.00	0.75	0.86
5	Π_u	160	154	2.34	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.680
C2	0.000	0.000	-0.680
C3	0.000	0.000	2.066
C4	0.000	0.000	-2.066

	C1	C2	C3	C4
C1		1.3598	1.3864	2.7462
C2	1.3598		2.7462	1.3864
C3	1.3864	2.7462		4.1326
C4	2.7462	1.3864	4.1326

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

using model chemistry: MP2/CEP-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)