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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	-151.240366
Energy at 298.15K
HF Energy	-151.240366
Nuclear repulsion energy	63.087042

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	2130	2056	0.00	57.93	0.67	0.80
2	Σ_g	922	889	0.00	77.94	0.46	0.63
3	Σ_u	1523	1470	228.16	0.00	0.00	0.00
4	Π_g	320	309	0.00	10.53	0.75	0.86
4	Π_g	320	309	0.00	10.53	0.75	0.86
5	Π_u	145	140	17.22	0.00	0.00	0.00
5	Π_u	145	140	17.22	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.643
C2	0.000	0.000	-0.643
C3	0.000	0.000	1.965
C4	0.000	0.000	-1.965

	C1	C2	C3	C4
C1		1.2851	1.3227	2.6078
C2	1.2851		2.6078	1.3227
C3	1.3227	2.6078		3.9305
C4	2.6078	1.3227	3.9305

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

using model chemistry: B3LYP/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	-151.213246
Energy at 298.15K
HF Energy	-151.213246
Nuclear repulsion energy	63.016779

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	2136	2061	0.00	47.99	0.42	0.59
2	Σ_g	921	888	0.00	66.37	0.35	0.52
3	Σ_u	1543	1489	299.18	0.00	0.00	0.00
4	Π_g	480	463	0.00	9.66	0.75	0.86
4	Π_g	257	248	0.00	9.61	0.75	0.86
5	Π_u	173	167	4.06	0.00	0.00	0.00
5	Π_u	151	145	24.29	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.645
C2	0.000	0.000	-0.645
C3	0.000	0.000	1.967
C4	0.000	0.000	-1.967

	C1	C2	C3	C4
C1		1.2892	1.3225	2.6117
C2	1.2892		2.6117	1.3225
C3	1.3225	2.6117		3.9342
C4	2.6117	1.3225	3.9342

Number	Element	Mulliken
1	C	-0.115
2	C	-0.115
3	C	0.115
4	C	0.115

<r²>	67.079
(<r²>)^1/2	8.190

Number	Element	Mulliken
1	C	-0.115
2	C	-0.115
3	C	0.115
4	C	0.115

<r²>	67.161
(<r²>)^1/2	8.195

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

using model chemistry: B3LYP/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)