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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	-22.279994
Energy at 298.15K
HF Energy	-22.279994
Nuclear repulsion energy	28.032686

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	2130	2130	0.00	146.48	0.37	0.54
2	Σ_g	932	932	0.00	143.39	0.32	0.49
3	Σ_u	1569	1569	261.61	0.00	0.00	0.00
4	Π_g	553	553	0.00	1.65	0.75	0.86
4	Π_g	553	553	0.00	1.65	0.75	0.86
5	Π_u	250	250	20.65	0.00	0.00	0.00
5	Π_u	250	250	20.65	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	1.964
C4	0.000	0.000	-1.964

	C1	C2	C3	C4
C1		1.2981	1.3152	2.6133
C2	1.2981		2.6133	1.3152
C3	1.3152	2.6133		3.9285
C4	2.6133	1.3152	3.9285

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

using model chemistry: wB97X-D/CEP-121G*

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	-22.251827
Energy at 298.15K
HF Energy	-22.251827
Nuclear repulsion energy	27.993584

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	2134	2134	0.00	85.25	0.37	0.54
2	Σ_g	935	935	0.00	101.37	0.30	0.47
3	Σ_u	1589	1589	454.76	0.00	0.00	0.00
4	Π_g	584	584	0.00	9.30	0.75	0.86
4	Π_g	545	545	0.00	4.34	0.75	0.86
5	Π_u	266	266	29.70	0.00	0.00	0.00
5	Π_u	243	243	5.34	0.00	0.00	0.00

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	1.967
C4	0.000	0.000	-1.967

	C1	C2	C3	C4
C1		1.3016	1.3160	2.6176
C2	1.3016		2.6176	1.3160
C3	1.3160	2.6176		3.9337
C4	2.6176	1.3160	3.9337

Number	Element	Mulliken
1	C	0.485
2	C	0.485
3	C	-0.485
4	C	-0.485

<r²>	50.086
(<r²>)^1/2	7.077

Number	Element	Mulliken
1	C	0.494
2	C	0.494
3	C	-0.494
4	C	-0.494

<r²>	50.156
(<r²>)^1/2	7.082

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

using model chemistry: wB97X-D/CEP-121G*

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)