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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	-151.652158
Energy at 298.15K
HF Energy	-151.181499
Nuclear repulsion energy	62.832727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2102	2007
2	Σ_g	931	889
3	Σ_u	1562	1491
4	Π_g	349	333
4	Π_g	349	333
5	Π_u	171	163
5	Π_u	171	163

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.651
C2	0.000	0.000	-0.651
C3	0.000	0.000	1.972
C4	0.000	0.000	-1.972

	C1	C2	C3	C4
C1		1.3026	1.3208	2.6234
C2	1.3026		2.6234	1.3208
C3	1.3208	2.6234		3.9442
C4	2.6234	1.3208	3.9442

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

using model chemistry: MP4/6-31G*

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	-151.643387
Energy at 298.15K
HF Energy	-151.131306
Nuclear repulsion energy	62.365936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2034	1942
2	Σ_g	895	855
3	Σ_u	1553	1483
4	Π_g	349	333
4	Π_g	313	299
5	Π_u	188	180
5	Π_u	156	149

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.657
C2	0.000	0.000	-0.657
C3	0.000	0.000	1.986
C4	0.000	0.000	-1.986

	C1	C2	C3	C4
C1		1.3146	1.3288	2.6434
C2	1.3146		2.6434	1.3288
C3	1.3288	2.6434		3.9722
C4	2.6434	1.3288	3.9722

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

using model chemistry: MP4/6-31G*

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)