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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	-151.646275
Energy at 298.15K
HF Energy	-151.190111
Nuclear repulsion energy	63.002601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2158	2040	0.00
2	Σ_g	945	893	0.00
3	Σ_u	1606	1518	282.87
4	Π_g	201	190	0.00
4	Π_g	201	190	0.00
5	Π_u	151	143	18.86
5	Π_u	151	143	18.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.648
C2	0.000	0.000	-0.648
C3	0.000	0.000	1.967
C4	0.000	0.000	-1.967

	C1	C2	C3	C4
C1		1.2965	1.3186	2.6150
C2	1.2965		2.6150	1.3186
C3	1.3186	2.6150		3.9336
C4	2.6150	1.3186	3.9336

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

using model chemistry: QCISD/6-31+G**

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	-151.628659
Energy at 298.15K
HF Energy	-151.141899
Nuclear repulsion energy	62.768600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2105	1990	0.00
2	Σ_g	931	880	0.00
3	Σ_u	1589	1502	404.51
4	Π_g	314	297	0.00
4	Π_g	175	165	0.00
5	Π_u	177	167	3.53
5	Π_u	147	139	27.01

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	1.974
C4	0.000	0.000	-1.974

	C1	C2	C3	C4
C1		1.3044	1.3216	2.6260
C2	1.3044		2.6260	1.3216
C3	1.3216	2.6260		3.9476
C4	2.6260	1.3216	3.9476

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

using model chemistry: QCISD/6-31+G**

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)