CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/TZVP

	hartrees
Energy at 0K	-235.320233
Energy at 298.15K
HF Energy	-234.253996
Nuclear repulsion energy	244.353495

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 MP3=FULL/TZVP

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/TZVP

A	B	C
0.14825	0.08380	0.08286

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

Geometric Data calculated at MP3=FULL/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.949	-1.812	0.000
C2	-0.064	-0.816	0.000
C3	-0.521	0.628	0.000
C4	1.420	-1.085	0.000
C5	-0.064	1.371	1.260
C6	-0.064	1.371	-1.260
H7	-0.640	-2.848	0.000
H8	-2.014	-1.619	0.000
H9	-1.613	0.613	0.000
H10	1.618	-2.155	0.000
H11	1.900	-0.652	-0.879
H12	1.900	-0.652	0.879
H13	-0.509	2.366	1.295
H14	-0.360	0.831	2.160
H15	1.020	1.492	1.276
H16	-0.509	2.366	-1.295
H17	-0.360	0.831	-2.160
H18	1.020	1.492	-1.276

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3321	2.4766	2.4778	3.5352	3.5352	1.0815	1.0816	2.5140	2.5902	3.1994	3.1994	4.3956	3.4638	4.0521	4.3956	3.4638	4.0521
C2	1.3321		1.5147	1.5075	2.5239	2.5239	2.1115	2.1083	2.1080	2.1496	2.1578	2.1578	3.4641	2.7327	2.8515	3.4641	2.7327	2.8515
C3	2.4766	1.5147		2.5883	1.5324	1.5324	3.4775	2.6969	1.0921	3.5099	2.8760	2.8760	2.1673	2.1754	2.1795	2.1673	2.1754	2.1795
C4	2.4778	1.5075	2.5883		3.1332	3.1332	2.7109	3.4743	3.4757	1.0884	1.0910	1.0910	4.1594	3.3917	2.9029	4.1594	3.3917	2.9029
C5	3.5352	2.5239	1.5324	3.1332		2.5198	4.4400	3.7847	2.1357	4.1044	3.5384	2.8448	1.0906	1.0901	1.0908	2.7774	3.4747	2.7606
C6	3.5352	2.5239	1.5324	3.1332	2.5198		4.4400	3.7847	2.1357	4.1044	2.8448	3.5384	2.7774	3.4747	2.7606	1.0906	1.0901	1.0908
H7	1.0815	2.1115	3.4775	2.7109	4.4400	4.4400		1.8434	3.5953	2.3616	3.4707	3.4707	5.3736	4.2755	4.8183	5.3736	4.2755	4.8183
H8	1.0816	2.1083	2.6969	3.4743	3.7847	3.7847	1.8434		2.2675	3.6709	4.1260	4.1260	4.4517	3.6609	4.5284	4.4517	3.6609	4.5284
H9	2.5140	2.1080	1.0921	3.4757	2.1357	2.1357	3.5953	2.2675		4.2548	3.8360	3.8360	2.4430	2.5066	3.0552	2.4430	2.5066	3.0552
H10	2.5902	2.1496	3.5099	1.0884	4.1044	4.1044	2.3616	3.6709	4.2548		1.7639	1.7639	5.1610	4.1829	3.9097	5.1610	4.1829	3.9097
H11	3.1994	2.1578	2.8760	1.0910	3.5384	2.8448	3.4707	4.1260	3.8360	1.7639		1.7570	4.4306	4.0669	3.1641	3.8834	2.9916	2.3510
H12	3.1994	2.1578	2.8760	1.0910	2.8448	3.5384	3.4707	4.1260	3.8360	1.7639	1.7570		3.8834	2.9916	2.3510	4.4306	4.0669	3.1641
H13	4.3956	3.4641	2.1673	4.1594	1.0906	2.7774	5.3736	4.4517	2.4430	5.1610	4.4306	3.8834		1.7678	1.7609	2.5894	3.7829	3.1160
H14	3.4638	2.7327	2.1754	3.3917	1.0901	3.4747	4.2755	3.6609	2.5066	4.1829	4.0669	2.9916	1.7678		1.7669	3.7829	4.3198	3.7612
H15	4.0521	2.8515	2.1795	2.9029	1.0908	2.7606	4.8183	4.5284	3.0552	3.9097	3.1641	2.3510	1.7609	1.7669		3.1160	3.7612	2.5521
H16	4.3956	3.4641	2.1673	4.1594	2.7774	1.0906	5.3736	4.4517	2.4430	5.1610	3.8834	4.4306	2.5894	3.7829	3.1160		1.7678	1.7609
H17	3.4638	2.7327	2.1754	3.3917	3.4747	1.0901	4.2755	3.6609	2.5066	4.1829	2.9916	4.0669	3.7829	4.3198	3.7612	1.7678		1.7669
H18	4.0521	2.8515	2.1795	2.9029	2.7606	1.0908	4.8183	4.5284	3.0552	3.9097	2.3510	3.1641	3.1160	3.7612	2.5521	1.7609	1.7669

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	120.770	C1	C2	C4	121.400
C2	C1	H7	121.710	C2	C1	H8	121.384
C2	C3	C5	111.843	C2	C3	C6	111.843
C2	C3	H9	106.808	C2	C4	H10	110.764
C2	C4	H11	111.270	C2	C4	H12	111.270
C3	C2	C4	117.830	C3	C5	H13	110.299
C3	C5	H14	110.972	C3	C5	H15	111.257
C3	C6	H16	110.299	C3	C6	H17	110.972
C3	C6	H18	111.257	C5	C3	C6	110.606
C5	C3	H9	107.747	C6	C3	H9	107.747
H7	C1	H8	116.906	H10	C4	H11	108.060
H10	C4	H12	108.060	H11	C4	H12	107.262
H13	C5	H14	108.317	H13	C5	H15	107.653
H14	C5	H15	108.223	H16	C6	H17	108.317
H16	C6	H18	107.653	H17	C6	H18	108.223

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/TZVP

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

using model chemistry: MP3=FULL/TZVP

States and conformations

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