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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	-152.067653
Energy at 298.15K
HF Energy	-152.067653
Nuclear repulsion energy	63.535979

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	2129	2054	0.00	63.42	0.56	0.72
2	Σ_g	940	907	0.00	100.86	0.31	0.48
3	Σ_u	1588	1532	326.39	0.00	0.00	0.00
4	Π_g	354	341	0.00	23.68	0.75	0.86
4	Π_g	354	341	0.00	23.68	0.75	0.86
5	Π_u	168	162	26.59	0.00	0.00	0.00
5	Π_u	168	162	26.59	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	1.950
C4	0.000	0.000	-1.950

	C1	C2	C3	C4
C1		1.2859	1.3073	2.5932
C2	1.2859		2.5932	1.3073
C3	1.3073	2.5932		3.9005
C4	2.5932	1.3073	3.9005

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-152.035842
Energy at 298.15K
HF Energy	-152.035842
Nuclear repulsion energy	63.446051

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	2056	0.00	93.32	0.35	0.51
2	Σ_g	937	904	0.00	87.59	0.24	0.39
3	Σ_u	1600	1544	408.56	0.00	0.00	0.00
4	Π_g	475	458	0.00	0.20	0.75	0.86
4	Π_g	256	247	0.00	19.65	0.75	0.86
5	Π_u	208	201	7.68	0.00	0.00	0.00
5	Π_u	137	132	38.33	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	1.953
C4	0.000	0.000	-1.953

	C1	C2	C3	C4
C1		1.2903	1.3076	2.5979
C2	1.2903		2.5979	1.3076
C3	1.3076	2.5979		3.9055
C4	2.5979	1.3076	3.9055

Number	Element	Mulliken
1	C	0.677
2	C	0.677
3	C	-0.677
4	C	-0.677

<r²>	66.679
(<r²>)^1/2	8.166

Number	Element	Mulliken
1	C	0.654
2	C	0.654
3	C	-0.654
4	C	-0.654

<r²>	66.831
(<r²>)^1/2	8.175

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

using model chemistry: B3PW91/aug-cc-pVTZ

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)