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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	-151.631545
Energy at 298.15K
HF Energy	-151.182369
Nuclear repulsion energy	63.078156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2172	2051	0.00
2	Σ_g	954	901	0.00
3	Σ_u	1616	1526	250.20
4	Π_g	299	282	0.00
4	Π_g	299	282	0.00
5	Π_u	172	163	19.12
5	Π_u	172	163	19.12

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	1.964
C4	0.000	0.000	-1.964

	C1	C2	C3	C4
C1		1.2944	1.3173	2.6117
C2	1.2944		2.6117	1.3173
C3	1.3173	2.6117		3.9290
C4	2.6117	1.3173	3.9290

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

using model chemistry: CCSD/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	-151.614494
Energy at 298.15K
HF Energy	-151.133468
Nuclear repulsion energy	62.833767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2119	2001	0.00
2	Σ_g	938	886	0.00
3	Σ_u	1605	1515	360.22
4	Π_g	370	349	0.00
4	Π_g	271	256	0.00
5	Π_u	193	182	5.63
5	Π_u	164	155	25.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.651
C2	0.000	0.000	-0.651
C3	0.000	0.000	1.972
C4	0.000	0.000	-1.972

	C1	C2	C3	C4
C1		1.3030	1.3203	2.6233
C2	1.3030		2.6233	1.3203
C3	1.3203	2.6233		3.9435
C4	2.6233	1.3203	3.9435

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

using model chemistry: CCSD/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)