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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	-151.629517
Energy at 298.15K
HF Energy	-151.196434
Nuclear repulsion energy	62.677067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2158	2065	0.00
2	Σ_g	951	910	0.00
3	Σ_u	1601	1532	442.24
4	Π_g	430	411	0.00
4	Π_g	430	411	0.00
5	Π_u	190	182	13.08
5	Π_u	190	182	13.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.652
C2	0.000	0.000	-0.652
C3	0.000	0.000	1.977
C4	0.000	0.000	-1.977

	C1	C2	C3	C4
C1		1.3036	1.3252	2.6288
C2	1.3036		2.6288	1.3252
C3	1.3252	2.6288		3.9539
C4	2.6288	1.3252	3.9539

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

using model chemistry: CCD/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	-151.616139
Energy at 298.15K
HF Energy	-151.146646
Nuclear repulsion energy	62.389776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2113	2022	0.00
2	Σ_g	931	891	0.00
3	Σ_u	1591	1523	407.39
4	Π_g	452	432	0.00
4	Π_g	372	356	0.00
5	Π_u	201	193	4.88
5	Π_u	172	164	25.40

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	1.986
C4	0.000	0.000	-1.986

	C1	C2	C3	C4
C1		1.3121	1.3297	2.6419
C2	1.3121		2.6419	1.3297
C3	1.3297	2.6419		3.9716
C4	2.6419	1.3297	3.9716

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

using model chemistry: CCD/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)