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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	-151.934912
Energy at 298.15K
HF Energy	-151.784238
Nuclear repulsion energy	63.144632

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	2137	2026	0.00	44.57	0.55	0.71
2	Σ_g	942	894	0.00	65.01	0.39	0.56
3	Σ_u	1594	1512	284.95	0.00	0.33	0.50
4	Π_g	389	369	0.00	1.78	0.75	0.86
4	Π_g	389	369	0.00	1.78	0.75	0.86
5	Π_u	183	173	23.13	0.00	0.75	0.86
5	Π_u	183	173	23.13	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.648
C2	0.000	0.000	-0.648
C3	0.000	0.000	1.962
C4	0.000	0.000	-1.962

	C1	C2	C3	C4
C1		1.2953	1.3145	2.6098
C2	1.2953		2.6098	1.3145
C3	1.3145	2.6098		3.9244
C4	2.6098	1.3145	3.9244

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

using model chemistry: B2PLYP=FULL/6-31G*

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	-151.911277
Energy at 298.15K
HF Energy	-151.749196
Nuclear repulsion energy	62.958264

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	2117	2008	0.00	44.95	0.40	0.57
2	Σ_g	931	883	0.00	63.37	0.33	0.49
3	Σ_u	1600	1518	332.44	0.00	0.33	0.50
4	Π_g	460	436	0.00	7.39	0.75	0.86
4	Π_g	347	329	0.00	4.78	0.75	0.86
5	Π_u	209	198	8.33	0.00	0.75	0.86
5	Π_u	169	160	34.63	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	1.968
C4	0.000	0.000	-1.968

	C1	C2	C3	C4
C1		1.3012	1.3172	2.6184
C2	1.3012		2.6184	1.3172
C3	1.3172	2.6184		3.9356
C4	2.6184	1.3172	3.9356

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

using model chemistry: B2PLYP=FULL/6-31G*

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)