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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	-151.976734
Energy at 298.15K
HF Energy	-151.976734
Nuclear repulsion energy	62.768453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2142	2051	0.00
2	Σ_g	926	887	0.00
3	Σ_u	1541	1475	256.03
4	Π_g	272	261	0.00
4	Π_g	272	261	0.00
5	Π_u	143	137	20.75
5	Π_u	143	137	20.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.647
C2	0.000	0.000	-0.647
C3	0.000	0.000	1.975
C4	0.000	0.000	-1.975

	C1	C2	C3	C4
C1		1.2931	1.3285	2.6216
C2	1.2931		2.6216	1.3285
C3	1.3285	2.6216		3.9501
C4	2.6216	1.3285	3.9501

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

using model chemistry: B3PW91/6-31G

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	-151.946494
Energy at 298.15K
HF Energy	-151.946494
Nuclear repulsion energy	62.693434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2148	2058	0.00
2	Σ_g	925	886	0.00
3	Σ_u	1562	1496	344.92
4	Π_g	438	420	0.00
4	Π_g	232	222	0.00
5	Π_u	162	155	5.07
5	Π_u	162	155	28.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.649
C2	0.000	0.000	-0.649
C3	0.000	0.000	1.977
C4	0.000	0.000	-1.977

	C1	C2	C3	C4
C1		1.2979	1.3281	2.6260
C2	1.2979		2.6260	1.3281
C3	1.3281	2.6260		3.9541
C4	2.6260	1.3281	3.9541

Number	Element	Mulliken
1	C	-0.098
2	C	-0.098
3	C	0.098
4	C	0.098

<r²>	67.541
(<r²>)^1/2	8.218

Number	Element	Mulliken
1	C	-0.095
2	C	-0.095
3	C	0.095
4	C	0.095

<r²>	67.626
(<r²>)^1/2	8.223

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

using model chemistry: B3PW91/6-31G

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)