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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	-21.671635
Energy at 298.15K
HF Energy	-21.671635
Nuclear repulsion energy	28.316254

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	2285	2064	0.00	119.36	0.43	0.60
2	Σ_g	998	902	0.00	347.31	0.34	0.51
3	Σ_u	1699	1535	164.73	0.00	0.00	0.00
4	Π_g	475	429	0.00	11.53	0.75	0.86
4	Π_g	475	429	0.00	11.53	0.75	0.86
5	Π_u	249	225	24.07	0.00	0.00	0.00
5	Π_u	249	225	24.07	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.641
C2	0.000	0.000	-0.641
C3	0.000	0.000	1.945
C4	0.000	0.000	-1.945

	C1	C2	C3	C4
C1		1.2813	1.3043	2.5856
C2	1.2813		2.5856	1.3043
C3	1.3043	2.5856		3.8900
C4	2.5856	1.3043	3.8900

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

using model chemistry: HF/CEP-121G*

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	-21.623898
Energy at 298.15K
HF Energy	-21.623898
Nuclear repulsion energy	28.296584

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	2281	2060	0.00	80.82	0.34	0.51
2	Σ_g	1001	904	0.00	118.55	0.29	0.45
3	Σ_u	1695	1531	476.64	0.00	0.00	0.00
4	Π_g	566	511	0.00	7.79	0.75	0.86
4	Π_g	546	493	0.00	11.74	0.75	0.86
5	Π_u	258	233	26.60	0.00	0.00	0.00
5	Π_u	255	231	3.35	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	1.946
C4	0.000	0.000	-1.946

	C1	C2	C3	C4
C1		1.2863	1.3028	2.5891
C2	1.2863		2.5891	1.3028
C3	1.3028	2.5891		3.8918
C4	2.5891	1.3028	3.8918

Number	Element	Mulliken
1	C	0.522
2	C	0.522
3	C	-0.522
4	C	-0.522

<r²>	49.783
(<r²>)^1/2	7.056

Number	Element	Mulliken
1	C	0.515
2	C	0.515
3	C	-0.515
4	C	-0.515

<r²>	49.654
(<r²>)^1/2	7.047

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

using model chemistry: HF/CEP-121G*

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)