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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	-151.824467
Energy at 298.15K
HF Energy	-151.237581
Nuclear repulsion energy	63.659698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2162	2162	0.00
2	Σ_g	962	962	0.00
3	Σ_u	1615	1615	485.50
4	Π_g	436	436	0.00
4	Π_g	436	436	0.00
5	Π_u	201	201	16.00
5	Π_u	201	201	16.00

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		1.2855	1.3035	2.5890
C2	1.2855		2.5890	1.3035
C3	1.3035	2.5890		3.8925
C4	2.5890	1.3035	3.8925

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

using model chemistry: MP3=FULL/Def2TZVPP

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	-151.808018
Energy at 298.15K
HF Energy	-151.187550
Nuclear repulsion energy	63.429574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2125	2125	0.00
2	Σ_g	949	949	0.00
3	Σ_u	1615	1615	423.49
4	Π_g	469	469	0.00
4	Π_g	355	355	0.00
5	Π_u	215	215	6.46
5	Π_u	174	174	32.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.647
C2	0.000	0.000	-0.647
C3	0.000	0.000	1.953
C4	0.000	0.000	-1.953

	C1	C2	C3	C4
C1		1.2931	1.3064	2.5996
C2	1.2931		2.5996	1.3064
C3	1.3064	2.5996		3.9060
C4	2.5996	1.3064	3.9060

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

using model chemistry: MP3=FULL/Def2TZVPP

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)