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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	-151.930318
Energy at 298.15K
HF Energy	-151.930318
Nuclear repulsion energy	62.815170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2051	2029	0.00	63.95	0.74	0.85
2	Σ_g	904	895	0.00	83.12	0.49	0.66
3	Σ_u	1530	1515	287.58	0.00	0.00	0.00
4	Π_g	152	150	0.00	56.30	0.75	0.86
4	Π_g	152	150	0.00	56.30	0.75	0.86
5	Π_u	128	127	26.64	0.00	0.00	0.00
5	Π_u	128	127	26.64	0.00	0.00	0.00

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	1.973
C4	0.000	0.000	-1.973

	C1	C2	C3	C4
C1		1.2989	1.3234	2.6223
C2	1.2989		2.6223	1.3234
C3	1.3234	2.6223		3.9456
C4	2.6223	1.3234	3.9456

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-151.900443
Energy at 298.15K
HF Energy	-151.900443
Nuclear repulsion energy	62.704429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2054	2033	0.00	72.98	0.48	0.65
2	Σ_g	900	890	0.00	75.34	0.37	0.54
3	Σ_u	1544	1528	339.38	0.00	0.00	0.00
4	Π_g	449	445	0.00	4.88	0.75	0.86
4	Π_g	249i	247i	0.00	34.14	0.75	0.86
5	Π_u	196	194	7.23	0.00	0.00	0.00
5	Π_u	70	69	38.87	0.00	0.00	0.00

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	1.976
C4	0.000	0.000	-1.976

	C1	C2	C3	C4
C1		1.3035	1.3243	2.6278
C2	1.3035		2.6278	1.3243
C3	1.3243	2.6278		3.9521
C4	2.6278	1.3243	3.9521

Number	Element	Mulliken
1	C	0.082
2	C	0.082
3	C	-0.082
4	C	-0.082

<r²>	67.721
(<r²>)^1/2	8.229

Number	Element	Mulliken
1	C	0.081
2	C	0.081
3	C	-0.081
4	C	-0.081

<r²>	67.914
(<r²>)^1/2	8.241

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

using model chemistry: PBEPBEultrafine/6-311G*

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)