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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	-151.825226
Energy at 298.15K	-151.820164
HF Energy	-151.184129
Nuclear repulsion energy	63.801473

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	2347	2347	0.00	96.44	0.44	0.61
2	Σ_g	1018	1018	0.00	275.61	0.35	0.52
3	Σ_u	1739	1739	142.71	0.00	0.00	0.00
4	Π_g	453	453	0.00	5.41	0.75	0.86
4	Π_g	453	453	0.00	5.41	0.75	0.86
5	Π_u	219	219	27.42	0.00	0.00	0.00
5	Π_u	219	219	27.42	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.640
C2	0.000	0.000	-0.640
C3	0.000	0.000	1.942
C4	0.000	0.000	-1.942

	C1	C2	C3	C4
C1		1.2790	1.3028	2.5818
C2	1.2790		2.5818	1.3028
C3	1.3028	2.5818		3.8846
C4	2.5818	1.3028	3.8846

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

using model chemistry: CBS-Q

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	-151.809835
Energy at 298.15K	-151.804801
HF Energy	-151.134691
Nuclear repulsion energy	63.787033

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	2342	2342	0.00	53.00	0.34	0.51
2	Σ_g	1023	1023	0.00	96.61	0.31	0.47
3	Σ_u	1739	1739	443.46	0.00	0.00	0.00
4	Π_g	516	516	0.00	13.40	0.75	0.86
4	Π_g	424	424	0.00	6.69	0.75	0.86
5	Π_u	227	227	6.54	0.00	0.00	0.00
5	Π_u	212	212	28.63	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.642
C2	0.000	0.000	-0.642
C3	0.000	0.000	1.942
C4	0.000	0.000	-1.942

	C1	C2	C3	C4
C1		1.2838	1.3004	2.5842
C2	1.2838		2.5842	1.3004
C3	1.3004	2.5842		3.8845
C4	2.5842	1.3004	3.8845

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

using model chemistry: CBS-Q

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)