CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-235.502452
Energy at 298.15K	-235.514535
HF Energy	-235.502452
Nuclear repulsion energy	242.211048

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3109	22.21
2	A'	3082	3031	11.81
3	A'	3069	3018	23.53
4	A'	3063	3012	23.91
5	A'	3054	3004	70.31
6	A'	2982	2933	31.29
7	A'	2973	2924	9.92
8	A'	2965	2916	19.49
9	A'	1681	1653	13.63
10	A'	1493	1469	6.82
11	A'	1488	1463	7.80
12	A'	1474	1450	10.68
13	A'	1427	1404	0.61
14	A'	1393	1370	2.74
15	A'	1384	1361	7.30
16	A'	1313	1291	4.18
17	A'	1280	1259	0.51
18	A'	1163	1144	2.57
19	A'	1088	1071	14.10
20	A'	987	970	1.81
21	A'	949	934	0.89
22	A'	889	874	1.88
23	A'	722	710	1.47
24	A'	508	500	1.44
25	A'	430	423	0.86
26	A'	321	315	0.22
27	A'	273	268	0.41
28	A'	250	246	0.17
29	A"	3061	3011	19.84
30	A"	3049	2999	0.01
31	A"	3027	2977	23.46
32	A"	2978	2929	24.50
33	A"	1479	1455	0.25
34	A"	1470	1445	0.63
35	A"	1456	1432	8.93
36	A"	1369	1346	4.26
37	A"	1311	1290	2.93
38	A"	1103	1085	1.57
39	A"	1043	1025	1.17
40	A"	946	931	0.13
41	A"	909	894	2.28
42	A"	876	862	38.93
43	A"	721	709	0.45
44	A"	535	526	6.50
45	A"	255	250	0.01
46	A"	207	203	0.42
47	A"	174	172	0.21
48	A"	41	40	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35435.6 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34850.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31G*

A	B	C
0.14619	0.08228	0.08141

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.961	-1.825	0.000
C2	-0.063	-0.822	0.000
C3	-0.518	0.633	0.000
C4	1.423	-1.101	0.000
C5	-0.063	1.384	1.268
C6	-0.063	1.384	-1.268
H7	-0.652	-2.877	0.000
H8	-2.040	-1.632	0.000
H9	-1.626	0.622	0.000
H10	1.625	-2.185	0.000
H11	1.920	-0.664	-0.886
H12	1.920	-0.664	0.886
H13	-0.482	2.405	1.284
H14	-0.395	0.862	2.182
H15	1.037	1.479	1.310
H16	-0.482	2.405	-1.284
H17	-0.395	0.862	-2.182
H18	1.037	1.479	-1.310

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3464	2.4980	2.4910	3.5654	3.5654	1.0959	1.0961	2.5360	2.6105	3.2299	3.2299	4.4469	3.5081	4.0771	4.4469	3.5081	4.0771
C2	1.3464		1.5250	1.5116	2.5443	2.5443	2.1375	2.1363	2.1278	2.1691	2.1777	2.1777	3.4985	2.7766	2.8668	3.4985	2.7766	2.8668
C3	2.4980	1.5250		2.6032	1.5425	1.5425	3.5126	2.7287	1.1073	3.5404	2.9011	2.9011	2.1886	2.1978	2.2022	2.1886	2.1978	2.2022
C4	2.4910	1.5116	2.6032		3.1607	3.1607	2.7305	3.5028	3.5018	1.1020	1.1058	1.1058	4.1919	3.4526	2.9190	4.1919	3.4526	2.9190
C5	3.5654	2.5443	1.5425	3.1607		2.5365	4.4840	3.8224	2.1521	4.1460	3.5731	2.8764	1.1043	1.1034	1.1046	2.7811	3.5055	2.8045
C6	3.5654	2.5443	1.5425	3.1607	2.5365		4.4840	3.8224	2.1521	4.1460	2.8764	3.5731	2.7811	3.5055	2.8045	1.1043	1.1034	1.1046
H7	1.0959	2.1375	3.5126	2.7305	4.4840	4.4840		1.8643	3.6317	2.3795	3.5063	3.5063	5.4384	4.3370	4.8515	5.4384	4.3370	4.8515
H8	1.0961	2.1363	2.7287	3.5028	3.8224	3.8224	1.8643		2.2917	3.7059	4.1716	4.1716	4.5138	3.7001	4.5670	4.5138	3.7001	4.5670
H9	2.5360	2.1278	1.1073	3.5018	2.1521	2.1521	3.6317	2.2917		4.2945	3.8747	3.8747	2.4773	2.5172	3.0886	2.4773	2.5172	3.0886
H10	2.6105	2.1691	3.5404	1.1020	4.1460	4.1460	2.3795	3.7059	4.2945		1.7839	1.7839	5.2109	4.2572	3.9346	5.2109	4.2572	3.9346
H11	3.2299	2.1777	2.9011	1.1058	3.5731	2.8764	3.5063	4.1716	3.8747	1.7839		1.7713	4.4612	4.1354	3.1928	3.9182	3.0612	2.3566
H12	3.2299	2.1777	2.9011	1.1058	2.8764	3.5731	3.5063	4.1716	3.8747	1.7839	1.7713		3.9182	3.0612	2.3566	4.4612	4.1354	3.1928
H13	4.4469	3.4985	2.1886	4.1919	1.1043	2.7811	5.4384	4.5138	2.4773	5.2109	4.4612	3.9182		1.7873	1.7794	2.5686	3.7955	3.1457
H14	3.5081	2.7766	2.1978	3.4526	1.1034	3.5055	4.3370	3.7001	2.5172	4.2572	4.1354	3.0612	1.7873		1.7860	3.7955	4.3647	3.8242
H15	4.0771	2.8668	2.2022	2.9190	1.1046	2.8045	4.8515	4.5670	3.0886	3.9346	3.1928	2.3566	1.7794	1.7860		3.1457	3.8242	2.6198
H16	4.4469	3.4985	2.1886	4.1919	2.7811	1.1043	5.4384	4.5138	2.4773	5.2109	3.9182	4.4612	2.5686	3.7955	3.1457		1.7873	1.7794
H17	3.5081	2.7766	2.1978	3.4526	3.5055	1.1034	4.3370	3.7001	2.5172	4.2572	3.0612	4.1354	3.7955	4.3647	3.8242	1.7873		1.7860
H18	4.0771	2.8668	2.2022	2.9190	2.8045	1.1046	4.8515	4.5670	3.0886	3.9346	2.3566	3.1928	3.1457	3.8242	2.6198	1.7794	1.7860

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	120.790	C1	C2	C4	121.181
C2	C1	H7	121.795	C2	C1	H8	121.672
C2	C3	C5	112.086	C2	C3	C6	112.086
C2	C3	H9	106.795	C2	C4	H10	111.216
C2	C4	H11	111.672	C2	C4	H12	111.672
C3	C2	C4	118.029	C3	C5	H13	110.474
C3	C5	H14	111.253	C3	C5	H15	111.531
C3	C6	H16	110.474	C3	C6	H17	111.253
C3	C6	H18	111.531	C5	C3	C6	110.615
C5	C3	H9	107.482	C6	C3	H9	107.482
H7	C1	H8	116.533	H10	C4	H11	107.803
H10	C4	H12	107.803	H11	C4	H12	106.437
H13	C5	H14	108.115	H13	C5	H15	107.331
H14	C5	H15	107.979	H16	C6	H17	108.115
H16	C6	H18	107.331	H17	C6	H18	107.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.426
2	C	0.257
3	C	-0.169
4	C	-0.567
5	C	-0.484
6	C	-0.484
7	H	0.137
8	H	0.139
9	H	0.142
10	H	0.166
11	H	0.169
12	H	0.169
13	H	0.156
14	H	0.163
15	H	0.155
16	H	0.156
17	H	0.163
18	H	0.155

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.300	0.397	0.000	0.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.605	-0.700	0.000
y	-0.700	-39.271	0.000
z	0.000	0.000	-40.996

Traceless
	x	y	z
x	1.528	-0.700	0.000
y	-0.700	0.530	0.000
z	0.000	0.000	-2.058

Polar
3z²-r²	-4.116
x²-y²	0.666
xy	-0.700
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.898	0.753	0.000
y	0.753	11.296	0.000
z	0.000	0.000	7.805

<r²> (average value of r²) Å²

<r²>	192.523
(<r²>)^1/2	13.875

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

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

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