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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	-152.142393
Energy at 298.15K
HF Energy	-152.142393
Nuclear repulsion energy	63.578156

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	2131	2057	0.00	66.94	0.61	0.76
2	Σ_g	945	912	0.00	96.95	0.39	0.57
3	Σ_u	1604	1548	309.63	0.00	0.00	0.00
4	Π_g	365	352	0.00	18.92	0.75	0.86
4	Π_g	365	352	0.00	18.92	0.75	0.86
5	Π_u	168	162	24.16	0.00	0.00	0.00
5	Π_u	168	162	24.16	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.643
C2	0.000	0.000	-0.643
C3	0.000	0.000	1.949
C4	0.000	0.000	-1.949

	C1	C2	C3	C4
C1		1.2870	1.3053	2.5922
C2	1.2870		2.5922	1.3053
C3	1.3053	2.5922		3.8975
C4	2.5922	1.3053	3.8975

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

using model chemistry: B3LYP/TZVP

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	-152.114024
Energy at 298.15K
HF Energy	-152.114024
Nuclear repulsion energy	63.475036

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	2133	2060	0.00	85.97	0.41	0.58
2	Σ_g	941	908	0.00	82.27	0.32	0.48
3	Σ_u	1609	1554	380.40	0.00	0.00	0.00
4	Π_g	474	457	0.00	0.91	0.75	0.86
4	Π_g	299	289	0.00	17.62	0.75	0.86
5	Π_u	203	196	6.37	0.00	0.00	0.00
5	Π_u	150	145	36.42	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.645
C2	0.000	0.000	-0.645
C3	0.000	0.000	1.952
C4	0.000	0.000	-1.952

	C1	C2	C3	C4
C1		1.2907	1.3064	2.5971
C2	1.2907		2.5971	1.3064
C3	1.3064	2.5971		3.9035
C4	2.5971	1.3064	3.9035

Number	Element	Mulliken
1	C	0.237
2	C	0.237
3	C	-0.237
4	C	-0.237

<r²>	66.757
(<r²>)^1/2	8.170

Number	Element	Mulliken
1	C	0.231
2	C	0.231
3	C	-0.231
4	C	-0.231

<r²>	66.928
(<r²>)^1/2	8.181

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

using model chemistry: B3LYP/TZVP

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)