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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	-152.103539
Energy at 298.15K
HF Energy	-152.103539
Nuclear repulsion energy	63.165924

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	2127	2051	0.00	70.35	0.58	0.73
2	Σ_g	942	908	0.00	98.67	0.38	0.55
3	Σ_u	1598	1541	309.44	0.00	0.00	0.00
4	Π_g	393	379	0.00	13.06	0.75	0.86
4	Π_g	393	379	0.00	13.06	0.75	0.86
5	Π_u	183	177	22.79	0.00	0.00	0.00
5	Π_u	183	177	22.79	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		1.2951	1.3140	2.6091
C2	1.2951		2.6091	1.3140
C3	1.3140	2.6091		3.9230
C4	2.6091	1.3140	3.9230

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

using model chemistry: B3LYP/6-31+G**

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	-152.075149
Energy at 298.15K
HF Energy	-152.075149
Nuclear repulsion energy	63.070505

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	2131	2055	0.00	93.21	0.40	0.57
2	Σ_g	939	905	0.00	84.11	0.30	0.47
3	Σ_u	1606	1548	384.70	0.00	0.00	0.00
4	Π_g	486	468	0.00	0.89	0.75	0.86
4	Π_g	333	321	0.00	13.89	0.75	0.86
5	Π_u	208	200	5.63	0.00	0.00	0.00
5	Π_u	170	164	34.59	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.649
C2	0.000	0.000	-0.649
C3	0.000	0.000	1.964
C4	0.000	0.000	-1.964

	C1	C2	C3	C4
C1		1.2988	1.3149	2.6137
C2	1.2988		2.6137	1.3149
C3	1.3149	2.6137		3.9286
C4	2.6137	1.3149	3.9286

Number	Element	Mulliken
1	C	1.286
2	C	1.286
3	C	-1.286
4	C	-1.286

<r²>	67.491
(<r²>)^1/2	8.215

Number	Element	Mulliken
1	C	1.257
2	C	1.257
3	C	-1.257
4	C	-1.257

<r²>	67.653
(<r²>)^1/2	8.225

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

using model chemistry: B3LYP/6-31+G**

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)