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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	-151.422195
Energy at 298.15K
HF Energy	-151.119278
Nuclear repulsion energy	62.394617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2117	2031	0.00
2	Σ_g	921	884	0.00
3	Σ_u	1515	1454	384.24
4	Π_g	458i	440i	0.00
4	Π_g	458i	440i	0.00
5	Π_u	52	50	12.64
5	Π_u	52	50	12.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.650
C2	0.000	0.000	-0.650
C3	0.000	0.000	1.987
C4	0.000	0.000	-1.987

	C1	C2	C3	C4
C1		1.3006	1.3366	2.6372
C2	1.3006		2.6372	1.3366
C3	1.3366	2.6372		3.9738
C4	2.6372	1.3366	3.9738

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

using model chemistry: CCD/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	-151.414586
Energy at 298.15K
HF Energy	-151.075314
Nuclear repulsion energy	62.066639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2065	1981	0.00
2	Σ_g	898	861	0.00
3	Σ_u	1527	1465	325.69
4	Π_g	401i	385i	0.00
4	Π_g	441i	423i	0.00
5	Π_u	116	111	21.02
5	Π_u	53	51	3.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.656
C2	0.000	0.000	-0.656
C3	0.000	0.000	1.997
C4	0.000	0.000	-1.997

	C1	C2	C3	C4
C1		1.3112	1.3414	2.6526
C2	1.3112		2.6526	1.3414
C3	1.3414	2.6526		3.9940
C4	2.6526	1.3414	3.9940

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

using model chemistry: CCD/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)