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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	-151.634544
Energy at 298.15K
HF Energy	-151.182159
Nuclear repulsion energy	63.011314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2166	2062	0.00
2	Σ_g	948	902	0.00
3	Σ_u	1609	1532	239.03
4	Π_g	268	255	0.00
4	Π_g	268	255	0.00
5	Π_u	165	158	20.05
5	Π_u	165	158	20.05

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		1.2953	1.3190	2.6143
C2	1.2953		2.6143	1.3190
C3	1.3190	2.6143		3.9333
C4	2.6143	1.3190	3.9333

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

using model chemistry: QCISD/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	-151.617110
Energy at 298.15K
HF Energy	-151.133237
Nuclear repulsion energy	62.776697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2111	2011	0.00
2	Σ_g	934	889	0.00
3	Σ_u	1595	1519	354.88
4	Π_g	372	354	0.00
4	Π_g	232	221	0.00
5	Π_u	193	184	5.68
5	Π_u	157	149	26.53

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		1.3035	1.3219	2.6254
C2	1.3035		2.6254	1.3219
C3	1.3219	2.6254		3.9473
C4	2.6254	1.3219	3.9473

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

using model chemistry: QCISD/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)