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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	-151.941851
Energy at 298.15K
HF Energy	-151.941851
Nuclear repulsion energy	63.418016

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	2150	2065	0.00	58.80	0.64	0.78
2	Σ_g	946	909	0.00	95.97	0.42	0.60
3	Σ_u	1603	1539	293.53	0.00	0.00	0.00
4	Π_g	334	321	0.00	14.54	0.75	0.86
4	Π_g	334	321	0.00	14.54	0.75	0.86
5	Π_u	165	159	24.00	0.00	0.00	0.00
5	Π_u	165	159	24.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.644
C2	0.000	0.000	-0.644
C3	0.000	0.000	1.954
C4	0.000	0.000	-1.954

	C1	C2	C3	C4
C1		1.2872	1.3104	2.5976
C2	1.2872		2.5976	1.3104
C3	1.3104	2.5976		3.9080
C4	2.5976	1.3104	3.9080

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

using model chemistry: HSEh1PBE/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	-151.908840
Energy at 298.15K
HF Energy	-151.908840
Nuclear repulsion energy	63.320502

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	2152	2067	0.00	69.90	0.42	0.60
2	Σ_g	943	905	0.00	77.79	0.34	0.51
3	Σ_u	1612	1548	386.34	0.00	0.00	0.00
4	Π_g	464	446	0.00	5.95	0.75	0.86
4	Π_g	260	249	0.00	11.65	0.75	0.86
5	Π_u	205	197	6.39	0.00	0.00	0.00
5	Π_u	140	135	34.42	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.646
C2	0.000	0.000	-0.646
C3	0.000	0.000	1.957
C4	0.000	0.000	-1.957

	C1	C2	C3	C4
C1		1.2918	1.3108	2.6026
C2	1.2918		2.6026	1.3108
C3	1.3108	2.6026		3.9135
C4	2.6026	1.3108	3.9135

Number	Element	Mulliken
1	C	0.085
2	C	0.085
3	C	-0.085
4	C	-0.085

<r²>	66.720
(<r²>)^1/2	8.168

Number	Element	Mulliken
1	C	0.083
2	C	0.083
3	C	-0.083
4	C	-0.083

<r²>	66.867
(<r²>)^1/2	8.177

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

using model chemistry: HSEh1PBE/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)