CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A^'

Energy calculated at MP4=FULL/cc-pVDZ

	hartrees
Energy at 0K	-235.171658
Energy at 298.15K
HF Energy	-234.192894
Nuclear repulsion energy	242.055984

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP4=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/cc-pVDZ

A	B	C
0.14587	0.08241	0.08134

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.771	-1.072	0.000
C2	-0.477	-0.669	0.000
C3	-0.120	0.813	0.000
C4	0.659	-1.674	0.000
C5	0.659	1.216	1.267
C6	0.659	1.216	-1.267
H7	-2.040	-2.136	0.000
H8	-2.592	-0.344	0.000
H9	-1.077	1.374	0.000
H10	0.271	-2.707	0.000
H11	1.306	-1.551	-0.889
H12	1.306	-1.551	0.889
H13	0.819	2.310	1.290
H14	0.109	0.927	2.181
H15	1.654	0.733	1.297
H16	0.819	2.310	-1.290
H17	0.109	0.927	-2.181
H18	1.654	0.733	-1.297

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3549	2.5053	2.5035	3.5695	3.5695	1.0975	1.0975	2.5418	2.6155	3.2379	3.2379	4.4506	3.5045	4.0824	4.4506	3.5045	4.0824
C2	1.3549		1.5249	1.5166	2.5395	2.5395	2.1432	2.1403	2.1294	2.1703	2.1785	2.1785	3.4958	2.7652	2.8614	3.4958	2.7652	2.8614
C3	2.5053	1.5249		2.6067	1.5410	1.5410	3.5187	2.7293	1.1086	3.5419	2.9011	2.9011	2.1881	2.1955	2.1992	2.1881	2.1955	2.1992
C4	2.5035	1.5166	2.6067		3.1553	3.1553	2.7386	3.5131	3.5076	1.1036	1.1061	1.1061	4.1907	3.4387	2.9092	4.1907	3.4387	2.9092
C5	3.5695	2.5395	1.5410	3.1553		2.5336	4.4858	3.8223	2.1551	4.1405	3.5670	2.8666	1.1060	1.1053	1.1062	2.7860	3.5030	2.7917
C6	3.5695	2.5395	1.5410	3.1553	2.5336		4.4858	3.8223	2.1551	4.1405	2.8666	3.5670	2.7860	3.5030	2.7917	1.1060	1.1053	1.1062
H7	1.0975	2.1432	3.5187	2.7386	4.4858	4.4858		1.8747	3.6389	2.3803	3.5108	3.5108	5.4409	4.3303	4.8534	5.4409	4.3303	4.8534
H8	1.0975	2.1403	2.7293	3.5131	3.8223	3.8223	1.8747		2.2904	3.7120	4.1763	4.1763	4.5107	3.6965	4.5685	4.5107	3.6965	4.5685
H9	2.5418	2.1294	1.1086	3.5076	2.1551	2.1551	3.6389	2.2904		4.2973	3.8760	3.8760	2.4774	2.5218	3.0904	2.4774	2.5218	3.0904
H10	2.6155	2.1703	3.5419	1.1036	4.1405	4.1405	2.3803	3.7120	4.2973		1.7881	1.7881	5.2091	4.2412	3.9277	5.2091	4.2412	3.9277
H11	3.2379	2.1785	2.9011	1.1061	3.5670	2.8666	3.5108	4.1763	3.8760	1.7881		1.7786	4.4606	4.1232	3.1808	3.9124	3.0404	2.3463
H12	3.2379	2.1785	2.9011	1.1061	2.8666	3.5670	3.5108	4.1763	3.8760	1.7881	1.7786		3.9124	3.0404	2.3463	4.4606	4.1232	3.1808
H13	4.4506	3.4958	2.1881	4.1907	1.1060	2.7860	5.4409	4.5107	2.4774	5.2091	4.4606	3.9124		1.7915	1.7843	2.5808	3.8033	3.1427
H14	3.5045	2.7652	2.1955	3.4387	1.1053	3.5030	4.3303	3.6965	2.5218	4.2412	4.1232	3.0404	1.7915		1.7911	3.8033	4.3611	3.8102
H15	4.0824	2.8614	2.1992	2.9092	1.1062	2.7917	4.8534	4.5685	3.0904	3.9277	3.1808	2.3463	1.7843	1.7911		3.1427	3.8102	2.5932
H16	4.4506	3.4958	2.1881	4.1907	2.7860	1.1060	5.4409	4.5107	2.4774	5.2091	3.9124	4.4606	2.5808	3.8033	3.1427		1.7915	1.7843
H17	3.5045	2.7652	2.1955	3.4387	3.5030	1.1053	4.3303	3.6965	2.5218	4.2412	3.0404	4.1232	3.8033	4.3611	3.8102	1.7915		1.7911
H18	4.0824	2.8614	2.1992	2.9092	2.7917	1.1062	4.8534	4.5685	3.0904	3.9277	2.3463	3.1808	3.1427	3.8102	2.5932	1.7843	1.7911

picture of 2,3-dimethylbut-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.787	C1	C2	C4	121.243
C2	C1	H7	121.483	C2	C1	H8	121.197
C2	C3	C5	111.850	C2	C3	C6	111.850
C2	C3	H9	106.843	C2	C4	H10	110.860
C2	C4	H11	111.360	C2	C4	H12	111.360
C3	C2	C4	117.970	C3	C5	H13	110.433
C3	C5	H14	111.055	C3	C5	H15	111.295
C3	C6	H16	110.433	C3	C6	H17	111.055
C3	C6	H18	111.295	C5	C3	C6	110.582
C5	C3	H9	107.735	C6	C3	H9	107.735
H7	C1	H8	117.320	H10	C4	H11	108.033
H10	C4	H12	108.033	H11	C4	H12	107.022
H13	C5	H14	108.221	H13	C5	H15	107.532
H14	C5	H15	108.172	H16	C6	H17	108.221
H16	C6	H18	107.532	H17	C6	H18	108.172

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H12 (2,3-dimethylbut-1-ene)

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)