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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	-151.863840
Energy at 298.15K
HF Energy	-151.233556
Nuclear repulsion energy	63.466479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2137	2059
2	Σ_g	933	899
3	Σ_u	1588	1530
4	Π_g	384	370
4	Π_g	384	370
5	Π_u	139	134
5	Π_u	139	134

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.644
C2	0.000	0.000	-0.644
C3	0.000	0.000	1.953
C4	0.000	0.000	-1.953

	C1	C2	C3	C4
C1		1.2882	1.3085	2.5967
C2	1.2882		2.5967	1.3085
C3	1.3085	2.5967		3.9051
C4	2.5967	1.3085	3.9051

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

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	-151.849701
Energy at 298.15K
HF Energy	-151.183356
Nuclear repulsion energy	63.208358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2070	1995
2	Σ_g	916	882
3	Σ_u	1575	1518
4	Π_g	474	457
4	Π_g	289	279
5	Π_u	201	194
5	Π_u	121	117

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	1.960
C4	0.000	0.000	-1.960

	C1	C2	C3	C4
C1		1.2963	1.3121	2.6084
C2	1.2963		2.6084	1.3121
C3	1.3121	2.6084		3.9205
C4	2.6084	1.3121	3.9205

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

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)