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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	-152.052162
Energy at 298.15K
HF Energy	-152.052162
Nuclear repulsion energy	63.140236

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	2049	2049	0.00	67.15	0.66	0.79
2	Σ_g	909	909	0.00	92.58	0.35	0.52
3	Σ_u	1545	1545	313.66	0.00	0.00	0.00
4	Π_g	295	295	0.00	41.59	0.75	0.86
4	Π_g	295	295	0.00	41.59	0.75	0.86
5	Π_u	152	152	27.95	0.00	0.00	0.00
5	Π_u	152	152	27.95	0.00	0.00	0.00

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	1.963
C4	0.000	0.000	-1.963

	C1	C2	C3	C4
C1		1.2936	1.3157	2.6093
C2	1.2936		2.6093	1.3157
C3	1.3157	2.6093		3.9250
C4	2.6093	1.3157	3.9250

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

using model chemistry: B97D3/aug-cc-pVQZ

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	-152.021079
Energy at 298.15K
HF Energy	-152.021079
Nuclear repulsion energy	62.998145

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	2046	2046	0.00	100.93	0.38	0.55
2	Σ_g	903	903	0.00	87.39	0.25	0.41
3	Σ_u	1540	1540	372.46	0.00	0.00	0.00
4	Π_g	453	453	0.00	0.06	0.75	0.86
4	Π_g	62i	62i	0.00	33.53	0.75	0.86
5	Π_u	198	198	7.87	0.00	0.00	0.00
5	Π_u	101	101	40.79	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	1.967
C4	0.000	0.000	-1.967

	C1	C2	C3	C4
C1		1.2977	1.3179	2.6157
C2	1.2977		2.6157	1.3179
C3	1.3179	2.6157		3.9336
C4	2.6157	1.3179	3.9336

Number	Element	Mulliken
1	C	0.107
2	C	0.107
3	C	-0.107
4	C	-0.107

<r²>	67.397
(<r²>)^1/2	8.210

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

<r²>	67.656
(<r²>)^1/2	8.225

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

using model chemistry: B97D3/aug-cc-pVQZ

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)