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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	-151.676382
Energy at 298.15K
HF Energy	-151.194408
Nuclear repulsion energy	62.208282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2082	1996
2	Σ_g	910	873
3	Σ_u	1550	1486
4	Π_g	356	341
4	Π_g	356	341
5	Π_u	122	117
5	Π_u	122	117

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	1.992
C4	0.000	0.000	-1.992

	C1	C2	C3	C4
C1		1.3119	1.3358	2.6477
C2	1.3119		2.6477	1.3358
C3	1.3358	2.6477		3.9835
C4	2.6477	1.3358	3.9835

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

using model chemistry: QCISD(T)=FULL/cc-pVDZ

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	-151.662102
Energy at 298.15K
HF Energy	-151.144235
Nuclear repulsion energy	61.937251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2009	1926
2	Σ_g	891	855
3	Σ_u	1537	1474
4	Π_g	435	417
4	Π_g	261	250
5	Π_u	196	188
5	Π_u	130	125

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.661
C2	0.000	0.000	-0.661
C3	0.000	0.000	2.000
C4	0.000	0.000	-2.000

	C1	C2	C3	C4
C1		1.3212	1.3395	2.6607
C2	1.3212		2.6607	1.3395
C3	1.3395	2.6607		4.0002
C4	2.6607	1.3395	4.0002

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

using model chemistry: QCISD(T)=FULL/cc-pVDZ

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)