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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	-150.624553
Energy at 298.15K
HF Energy	-150.324382
Nuclear repulsion energy	62.855062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2124	2032	0.00
2	Σ_g	921	881	0.00
3	Σ_u	1495	1430	325.18
4	Π_g	234i	224i	0.00
4	Π_g	234i	224i	0.00
5	Π_u	108	103	10.23
5	Π_u	108	103	10.23

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	1.973
C4	0.000	0.000	-1.973

	C1	C2	C3	C4
C1		1.2876	1.3290	2.6165
C2	1.2876		2.6165	1.3290
C3	1.3290	2.6165		3.9455
C4	2.6165	1.3290	3.9455

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

using model chemistry: CCD/3-21G*

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	-150.616664
Energy at 298.15K
HF Energy	-150.281014
Nuclear repulsion energy	62.522604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2067	1977	0.00
2	Σ_g	896	857	0.00
3	Σ_u	1506	1441	287.07
4	Π_g	99i	94i	0.00
4	Π_g	200i	192i	0.00
5	Π_u	134	129	17.04
5	Π_u	127	122	2.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.649
C2	0.000	0.000	-0.649
C3	0.000	0.000	1.983
C4	0.000	0.000	-1.983

	C1	C2	C3	C4
C1		1.2980	1.3338	2.6318
C2	1.2980		2.6318	1.3338
C3	1.3338	2.6318		3.9656
C4	2.6318	1.3338	3.9656

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

using model chemistry: CCD/3-21G*

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)