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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	-151.832416
Energy at 298.15K
HF Energy	-151.237336
Nuclear repulsion energy	63.536313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2170	2170	0.00
2	Σ_g	951	951	0.00
3	Σ_u	1612	1612	310.59
4	Π_g	412	412	0.00
4	Π_g	412	412	0.00
5	Π_u	192	192	21.86
5	Π_u	192	192	21.86

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	1.950
C4	0.000	0.000	-1.950

	C1	C2	C3	C4
C1		1.2864	1.3070	2.5934
C2	1.2864		2.5934	1.3070
C3	1.3070	2.5934		3.9004
C4	2.5934	1.3070	3.9004

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

using model chemistry: CCSD=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	-151.813986
Energy at 298.15K
HF Energy	-151.187282
Nuclear repulsion energy	63.334821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2124	2124	0.00
2	Σ_g	939	939	0.00
3	Σ_u	1601	1601	417.03
4	Π_g	477	477	0.00
4	Π_g	324	324	0.00
5	Π_u	215	215	6.04
5	Π_u	168	168	31.40

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	1.956
C4	0.000	0.000	-1.956

	C1	C2	C3	C4
C1		1.2931	1.3096	2.6027
C2	1.2931		2.6027	1.3096
C3	1.3096	2.6027		3.9122
C4	2.6027	1.3096	3.9122

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

using model chemistry: CCSD=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)