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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	-149.449985
Energy at 298.15K
HF Energy	-149.239999
Nuclear repulsion energy	61.826506

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	2066	1836	0.00	14.67	0.57	0.73
2	Σ_g	948	843	0.00	51.19	0.28	0.44
3	Σ_u	1475	1311	562.36	0.00	0.33	0.50
4	Π_g	352	313	0.00	0.72	0.75	0.86
4	Π_g	352	313	0.00	0.72	0.75	0.86
5	Π_u	142	127	12.37	0.00	0.00	0.00
5	Π_u	142	127	12.37	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.657
C2	0.000	0.000	-0.657
C3	0.000	0.000	2.005
C4	0.000	0.000	-2.005

	C1	C2	C3	C4
C1		1.3134	1.3484	2.6618
C2	1.3134		2.6618	1.3484
C3	1.3484	2.6618		4.0101
C4	2.6618	1.3484	4.0101

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

using model chemistry: MP2=FULL/STO-3G

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	-149.440286
Energy at 298.15K
HF Energy	-149.190645
Nuclear repulsion energy	61.379797

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	2034	1808	0.00	8.48	0.33	0.50
2	Σ_g	904	804	0.00	12.13	0.28	0.44
3	Σ_u	1514	1346	565.33	0.00	0.00	0.00
4	Π_g	500	444	0.00	0.78	0.75	0.86
4	Π_g	329	293	0.00	6.06	0.75	0.86
5	Π_u	199	177	4.11	0.00	0.00	0.00
5	Π_u	127	113	16.82	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.664
C2	0.000	0.000	-0.664
C3	0.000	0.000	2.019
C4	0.000	0.000	-2.019

	C1	C2	C3	C4
C1		1.3289	1.3545	2.6834
C2	1.3289		2.6834	1.3545
C3	1.3545	2.6834		4.0380
C4	2.6834	1.3545	4.0380

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

using model chemistry: MP2=FULL/STO-3G

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)