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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	-150.636926
Energy at 298.15K
HF Energy	-150.323411
Nuclear repulsion energy	62.620592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2098	2034	0.00
2	Σ_g	900	872	0.00
3	Σ_u	1474	1429	211.77
4	Π_g	439i	426i	0.00
4	Π_g	439i	426i	0.00
5	Π_u	28i	27i	18.51
5	Π_u	28i	27i	18.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.645
C2	0.000	0.000	-0.645
C3	0.000	0.000	1.980
C4	0.000	0.000	-1.980

	C1	C2	C3	C4
C1		1.2904	1.3352	2.6256
C2	1.2904		2.6256	1.3352
C3	1.3352	2.6256		3.9607
C4	2.6256	1.3352	3.9607

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

using model chemistry: QCISD/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	-150.625208
Energy at 298.15K
HF Energy	-150.280209
Nuclear repulsion energy	62.370026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2036	1973	0.00
2	Σ_g	884	857	0.00
3	Σ_u	1472	1426	294.62
4	Π_g	55	53	0.00
4	Π_g	317i	307i	0.00
5	Π_u	131	127	2.56
5	Π_u	100	97	18.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.650
C2	0.000	0.000	-0.650
C3	0.000	0.000	1.988
C4	0.000	0.000	-1.988

	C1	C2	C3	C4
C1		1.2992	1.3383	2.6375
C2	1.2992		2.6375	1.3383
C3	1.3383	2.6375		3.9758
C4	2.6375	1.3383	3.9758

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

using model chemistry: QCISD/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)