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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	-150.609301
Energy at 298.15K
HF Energy	-150.323899
Nuclear repulsion energy	62.733858

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	2093	1998	0.00	35.06	0.62	0.77
2	Σ_g	904	863	0.00	4.14	0.05	0.10
3	Σ_u	1445	1380	365.22	0.00	0.33	0.50
4	Π_g	252i	240i	0.00	0.31	0.75	0.86
4	Π_g	252i	240i	0.00	0.31	0.75	0.86
5	Π_u	95	91	13.49	0.00	0.75	0.86
5	Π_u	95	91	13.49	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.646
C2	0.000	0.000	-0.646
C3	0.000	0.000	1.976
C4	0.000	0.000	-1.976

	C1	C2	C3	C4
C1		1.2918	1.3304	2.6223
C2	1.2918		2.6223	1.3304
C3	1.3304	2.6223		3.9527
C4	2.6223	1.3304	3.9527

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

using model chemistry: MP2=FULL/3-21G

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	-150.595106
Energy at 298.15K
HF Energy	-150.280453
Nuclear repulsion energy	62.409902

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	1960	0.00	1.45	0.67	0.80
2	Σ_g	878	838	0.00	33.44	0.34	0.50
3	Σ_u	1462	1396	342.85	0.00	0.33	0.50
4	Π_g	197i	188i	0.00	5.60	0.75	0.86
4	Π_g	252i	241i	0.00	4.29	0.75	0.86
5	Π_u	118	113	3.74	0.00	0.00	0.00
5	Π_u	111	106	23.55	0.00	0.75	0.86

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	1.986
C4	0.000	0.000	-1.986

	C1	C2	C3	C4
C1		1.3019	1.3353	2.6372
C2	1.3019		2.6372	1.3353
C3	1.3353	2.6372		3.9725
C4	2.6372	1.3353	3.9725

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

using model chemistry: MP2=FULL/3-21G

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)