CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-235.518586
Energy at 298.15K	-235.530654
HF Energy	-235.518586
Nuclear repulsion energy	242.313848

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3121	20.50
2	A'	3079	3037	11.32
3	A'	3072	3030	22.25
4	A'	3066	3024	21.60
5	A'	3057	3015	66.34
6	A'	2981	2940	31.36
7	A'	2972	2932	5.87
8	A'	2968	2927	21.88
9	A'	1678	1655	14.26
10	A'	1477	1457	8.18
11	A'	1469	1449	5.31
12	A'	1454	1434	10.27
13	A'	1411	1392	0.57
14	A'	1377	1359	2.32
15	A'	1366	1348	8.15
16	A'	1300	1282	3.79
17	A'	1271	1253	0.48
18	A'	1155	1139	2.50
19	A'	1078	1064	13.94
20	A'	975	962	1.96
21	A'	942	929	0.86
22	A'	886	873	1.97
23	A'	720	710	1.54
24	A'	508	501	1.48
25	A'	427	421	0.86
26	A'	321	317	0.29
27	A'	271	267	0.51
28	A'	252	248	0.06
29	A"	3065	3023	18.71
30	A"	3053	3011	0.04
31	A"	3030	2988	21.89
32	A"	2977	2936	24.07
33	A"	1460	1440	0.08
34	A"	1453	1433	0.68
35	A"	1436	1416	8.15
36	A"	1353	1335	4.09
37	A"	1299	1282	2.83
38	A"	1097	1082	1.74
39	A"	1031	1017	0.93
40	A"	940	927	0.15
41	A"	902	890	2.70
42	A"	877	865	35.64
43	A"	721	711	0.45
44	A"	536	528	6.61
45	A"	252	249	0.01
46	A"	210	207	0.39
47	A"	159	157	0.21
48	A"	42	42	0.14

Unscaled Zero Point Vibrational Energy (zpe) 35295.4 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 34811.9 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 PBEPBE/6-31G**

A	B	C
0.14630	0.08231	0.08147

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.959	-1.826	0.000
C2	-0.063	-0.822	0.000
C3	-0.519	0.633	0.000
C4	1.422	-1.100	0.000
C5	-0.063	1.383	1.268
C6	-0.063	1.383	-1.268
H7	-0.647	-2.876	0.000
H8	-2.037	-1.634	0.000
H9	-1.625	0.621	0.000
H10	1.624	-2.182	0.000
H11	1.920	-0.664	-0.885
H12	1.920	-0.664	0.885
H13	-0.481	2.404	1.285
H14	-0.394	0.862	2.181
H15	1.035	1.477	1.309
H16	-0.481	2.404	-1.285
H17	-0.394	0.862	-2.181
H18	1.035	1.477	-1.309

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3462	2.4987	2.4897	3.5652	3.5652	1.0949	1.0950	2.5362	2.6072	3.2281	3.2281	4.4467	3.5081	4.0748	4.4467	3.5081	4.0748
C2	1.3462		1.5247	1.5113	2.5434	2.5434	2.1356	2.1345	2.1264	2.1671	2.1769	2.1769	3.4969	2.7755	2.8643	3.4969	2.7755	2.8643
C3	2.4987	1.5247		2.6027	1.5422	1.5422	3.5115	2.7283	1.1064	3.5382	2.9006	2.9006	2.1880	2.1970	2.2005	2.1880	2.1970	2.2005
C4	2.4897	1.5113	2.6027		3.1593	3.1593	2.7268	3.5003	3.5001	1.1006	1.1045	1.1045	4.1892	3.4508	2.9164	4.1892	3.4508	2.9164
C5	3.5652	2.5434	1.5422	3.1593		2.5365	4.4818	3.8217	2.1518	4.1429	3.5717	2.8756	1.1029	1.1020	1.1033	2.7814	3.5044	2.8032
C6	3.5652	2.5434	1.5422	3.1593	2.5365		4.4818	3.8217	2.1518	4.1429	2.8756	3.5717	2.7814	3.5044	2.8032	1.1029	1.1020	1.1033
H7	1.0949	2.1356	3.5115	2.7268	4.4818	4.4818		1.8641	3.6310	2.3744	3.5018	3.5018	5.4362	4.3354	4.8469	5.4362	4.3354	4.8469
H8	1.0950	2.1345	2.7283	3.5003	3.8217	3.8217	1.8641		2.2919	3.7016	4.1687	4.1687	4.5138	3.6999	4.5641	4.5138	3.6999	4.5641
H9	2.5362	2.1264	1.1064	3.5001	2.1518	2.1518	3.6310	2.2919		4.2911	3.8732	3.8732	2.4780	2.5167	3.0865	2.4780	2.5167	3.0865
H10	2.6072	2.1671	3.5382	1.1006	4.1429	4.1429	2.3744	3.7016	4.2911		1.7817	1.7817	5.2067	4.2541	3.9306	5.2067	4.2541	3.9306
H11	3.2281	2.1769	2.9006	1.1045	3.5717	2.8756	3.5018	4.1687	3.8732	1.7817		1.7692	4.4588	4.1331	3.1904	3.9158	3.0600	2.3552
H12	3.2281	2.1769	2.9006	1.1045	2.8756	3.5717	3.5018	4.1687	3.8732	1.7817	1.7692		3.9158	3.0600	2.3552	4.4588	4.1331	3.1904
H13	4.4467	3.4969	2.1880	4.1892	1.1029	2.7814	5.4362	4.5138	2.4780	5.2067	4.4588	3.9158		1.7850	1.7770	2.5705	3.7948	3.1444
H14	3.5081	2.7755	2.1970	3.4508	1.1020	3.5044	4.3354	3.6999	2.5167	4.2541	4.1331	3.0600	1.7850		1.7837	3.7948	4.3628	3.8215
H15	4.0748	2.8643	2.2005	2.9164	1.1033	2.8032	4.8469	4.5641	3.0865	3.9306	3.1904	2.3552	1.7770	1.7837		3.1444	3.8215	2.6180
H16	4.4467	3.4969	2.1880	4.1892	2.7814	1.1029	5.4362	4.5138	2.4780	5.2067	3.9158	4.4588	2.5705	3.7948	3.1444		1.7850	1.7770
H17	3.5081	2.7755	2.1970	3.4508	3.5044	1.1020	4.3354	3.6999	2.5167	4.2541	3.0600	4.1331	3.7948	4.3628	3.8215	1.7850		1.7837
H18	4.0748	2.8643	2.2005	2.9164	2.8032	1.1033	4.8469	4.5641	3.0865	3.9306	2.3552	3.1904	3.1444	3.8215	2.6180	1.7770	1.7837

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	120.870	C1	C2	C4	121.110
C2	C1	H7	121.711	C2	C1	H8	121.601
C2	C3	C5	112.051	C2	C3	C6	112.051
C2	C3	H9	106.755	C2	C4	H10	111.161
C2	C4	H11	111.704	C2	C4	H12	111.704
C3	C2	C4	118.020	C3	C5	H13	110.521
C3	C5	H14	111.287	C3	C5	H15	111.486
C3	C6	H16	110.521	C3	C6	H17	111.287
C3	C6	H18	111.486	C5	C3	C6	110.644
C5	C3	H9	107.526	C6	C3	H9	107.526
H7	C1	H8	116.688	H10	C4	H11	107.802
H10	C4	H12	107.802	H11	C4	H12	106.428
H13	C5	H14	108.112	H13	C5	H15	107.307
H14	C5	H15	107.966	H16	C6	H17	108.112
H16	C6	H18	107.307	H17	C6	H18	107.966

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.317
2	C	0.194
3	C	-0.144
4	C	-0.422
5	C	-0.357
6	C	-0.357
7	H	0.097
8	H	0.097
9	H	0.107
10	H	0.124
11	H	0.131
12	H	0.131
13	H	0.117
14	H	0.124
15	H	0.117
16	H	0.117
17	H	0.124
18	H	0.117

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

	x	y	z	Total
	0.316	0.406	0.000	0.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.604	-0.704	0.000
y	-0.704	-39.272	0.000
z	0.000	0.000	-40.924

Traceless
	x	y	z
x	1.493	-0.704	0.000
y	-0.704	0.492	0.000
z	0.000	0.000	-1.986

Polar
3z²-r²	-3.971
x²-y²	0.668
xy	-0.704
xz	0.000
yz	0.000

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

	x	y	z
x	10.018	0.746	0.000
y	0.746	11.433	0.000
z	0.000	0.000	7.942

<r²> (average value of r²) Å²

<r²>	192.385
(<r²>)^1/2	13.870

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G**

States and conformations

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