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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	-150.593443
Energy at 298.15K
HF Energy	-150.325458
Nuclear repulsion energy	63.191647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2191	2039	0.00
2	Σ_g	947	881	0.00
3	Σ_u	1537	1431	273.43
4	Π_g	140i	131i	0.00
4	Π_g	140i	131i	0.00
5	Π_u	127	118	12.22
5	Π_u	127	118	12.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.640
C2	0.000	0.000	-0.640
C3	0.000	0.000	1.962
C4	0.000	0.000	-1.962

	C1	C2	C3	C4
C1		1.2810	1.3217	2.6027
C2	1.2810		2.6027	1.3217
C3	1.3217	2.6027		3.9244
C4	2.6027	1.3217	3.9244

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

using model chemistry: CID/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	-150.574000
Energy at 298.15K
HF Energy	-150.283136
Nuclear repulsion energy	63.048623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2175	2024	0.00
2	Σ_g	941	875	0.00
3	Σ_u	1565	1457	313.91
4	Π_g	137	128	0.00
4	Π_g	71	66	0.00
5	Π_u	158	147	18.64
5	Π_u	135	126	2.55

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	1.966
C4	0.000	0.000	-1.966

	C1	C2	C3	C4
C1		1.2883	1.3220	2.6103
C2	1.2883		2.6103	1.3220
C3	1.3220	2.6103		3.9323
C4	2.6103	1.3220	3.9323

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

using model chemistry: CID/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)