CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-235.593965
Energy at 298.15K	-235.606254
HF Energy	-235.593965
Nuclear repulsion energy	244.265459

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3095	23.68
2	A'	3146	3016	18.23
3	A'	3139	3009	23.33
4	A'	3130	3000	30.98
5	A'	3123	2994	85.80
6	A'	3052	2926	31.85
7	A'	3050	2923	9.91
8	A'	3046	2919	18.09
9	A'	1736	1664	19.35
10	A'	1528	1465	12.59
11	A'	1521	1458	8.10
12	A'	1506	1443	15.91
13	A'	1459	1398	1.56
14	A'	1427	1368	6.43
15	A'	1419	1360	10.42
16	A'	1349	1293	2.87
17	A'	1322	1267	0.04
18	A'	1197	1147	2.32
19	A'	1116	1070	11.90
20	A'	1010	968	1.70
21	A'	977	936	0.75
22	A'	919	881	1.85
23	A'	745	714	1.28
24	A'	523	501	1.26
25	A'	442	424	0.79
26	A'	332	318	0.20
27	A'	277	266	0.49
28	A'	264	253	0.05
29	A"	3129	2999	19.93
30	A"	3118	2989	1.06
31	A"	3102	2974	27.03
32	A"	3047	2920	27.29
33	A"	1512	1449	0.16
34	A"	1501	1439	1.22
35	A"	1489	1427	13.31
36	A"	1404	1345	9.64
37	A"	1348	1293	1.12
38	A"	1141	1094	2.47
39	A"	1069	1024	0.30
40	A"	973	933	0.18
41	A"	932	894	4.46
42	A"	914	876	43.96
43	A"	746	715	0.89
44	A"	556	533	9.86
45	A"	263	252	0.05
46	A"	214	205	0.64
47	A"	162	155	0.18
48	A"	38	37	0.16

Unscaled Zero Point Vibrational Energy (zpe) 36319.9 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 34812.6 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 PBE1PBE/6-311G*

A	B	C
0.14860	0.08368	0.08281

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

Geometric Data calculated at PBE1PBE/6-311G*

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	-0.517	0.628	0.000
C4	1.413	-1.089	0.000
C5	-0.064	1.371	1.258
C6	-0.064	1.371	-1.258
H7	-0.640	-2.853	0.000
H8	-2.019	-1.622	0.000
H9	-1.614	0.616	0.000
H10	1.617	-2.162	0.000
H11	1.904	-0.657	-0.879
H12	1.904	-0.657	0.879
H13	-0.491	2.378	1.285
H14	-0.378	0.848	2.165
H15	1.025	1.481	1.292
H16	-0.491	2.378	-1.285
H17	-0.378	0.848	-2.165
H18	1.025	1.481	-1.292

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3323	2.4776	2.4702	3.5350	3.5350	1.0868	1.0868	2.5169	2.5898	3.2009	3.2009	4.4059	3.4764	4.0507	4.4059	3.4764	4.0507
C2	1.3323		1.5139	1.5013	2.5233	2.5233	2.1169	2.1151	2.1108	2.1524	2.1606	2.1606	3.4695	2.7487	2.8517	3.4695	2.7487	2.8517
C3	2.4776	1.5139		2.5830	1.5296	1.5296	3.4835	2.7052	1.0972	3.5120	2.8780	2.8780	2.1710	2.1805	2.1849	2.1710	2.1805	2.1849
C4	2.4702	1.5013	2.5830		3.1326	3.1326	2.7066	3.4733	3.4739	1.0918	1.0953	1.0953	4.1588	3.4124	2.9026	4.1588	3.4124	2.9026
C5	3.5350	2.5233	1.5296	3.1326		2.5155	4.4452	3.7899	2.1345	4.1091	3.5423	2.8509	1.0943	1.0935	1.0945	2.7678	3.4768	2.7744
C6	3.5350	2.5233	1.5296	3.1326	2.5155		4.4452	3.7899	2.1345	4.1091	2.8509	3.5423	2.7678	3.4768	2.7744	1.0943	1.0935	1.0945
H7	1.0868	2.1169	3.4835	2.7066	4.4452	4.4452		1.8496	3.6035	2.3601	3.4737	3.4737	5.3888	4.2957	4.8195	5.3888	4.2957	4.8195
H8	1.0868	2.1151	2.7052	3.4733	3.7899	3.7899	1.8496		2.2739	3.6760	4.1346	4.1346	4.4700	3.6713	4.5346	4.4700	3.6713	4.5346
H9	2.5169	2.1108	1.0972	3.4739	2.1345	2.1345	3.6035	2.2739		4.2605	3.8429	3.8429	2.4526	2.5038	3.0628	2.4526	2.5038	3.0628
H10	2.5898	2.1524	3.5120	1.0918	4.1091	4.1091	2.3601	3.6760	4.2605		1.7659	1.7659	5.1673	4.2097	3.9101	5.1673	4.2097	3.9101
H11	3.2009	2.1606	2.8780	1.0953	3.5423	2.8509	3.4737	4.1346	3.8429	1.7659		1.7571	4.4302	4.0906	3.1709	3.8875	3.0208	2.3484
H12	3.2009	2.1606	2.8780	1.0953	2.8509	3.5423	3.4737	4.1346	3.8429	1.7659	1.7571		3.8875	3.0208	2.3484	4.4302	4.0906	3.1709
H13	4.4059	3.4695	2.1710	4.1588	1.0943	2.7678	5.3888	4.4700	2.4526	5.1673	4.4302	3.8875		1.7690	1.7615	2.5693	3.7755	3.1211
H14	3.4764	2.7487	2.1805	3.4124	1.0935	3.4768	4.2957	3.6713	2.5038	4.2097	4.0906	3.0208	1.7690		1.7695	3.7755	4.3299	3.7840
H15	4.0507	2.8517	2.1849	2.9026	1.0945	2.7744	4.8195	4.5346	3.0628	3.9101	3.1709	2.3484	1.7615	1.7695		3.1211	3.7840	2.5837
H16	4.4059	3.4695	2.1710	4.1588	2.7678	1.0943	5.3888	4.4700	2.4526	5.1673	3.8875	4.4302	2.5693	3.7755	3.1211		1.7690	1.7615
H17	3.4764	2.7487	2.1805	3.4124	3.4768	1.0935	4.2957	3.6713	2.5038	4.2097	3.0208	4.0906	3.7755	4.3299	3.7840	1.7690		1.7695
H18	4.0507	2.8517	2.1849	2.9026	2.7744	1.0945	4.8195	4.5346	3.0628	3.9101	2.3484	3.1709	3.1211	3.7840	2.5837	1.7615	1.7695

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	120.906	C1	C2	C4	121.210
C2	C1	H7	121.779	C2	C1	H8	121.598
C2	C3	C5	112.010	C2	C3	C6	112.010
C2	C3	H9	106.794	C2	C4	H10	111.226
C2	C4	H11	111.673	C2	C4	H12	111.673
C3	C2	C4	117.884	C3	C5	H13	110.569
C3	C5	H14	111.376	C3	C5	H15	111.666
C3	C6	H16	110.569	C3	C6	H17	111.376
C3	C6	H18	111.666	C5	C3	C6	110.629
C5	C3	H9	107.560	C6	C3	H9	107.560
H7	C1	H8	116.622	H10	C4	H11	107.684
H10	C4	H12	107.684	H11	C4	H12	106.662
H13	C5	H14	107.917	H13	C5	H15	107.183
H14	C5	H15	107.949	H16	C6	H17	107.917
H16	C6	H18	107.183	H17	C6	H18	107.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.474
2	C	0.126
3	C	-0.333
4	C	-0.723
5	C	-0.650
6	C	-0.650
7	H	0.207
8	H	0.208
9	H	0.223
10	H	0.233
11	H	0.238
12	H	0.238
13	H	0.226
14	H	0.233
15	H	0.221
16	H	0.226
17	H	0.233
18	H	0.221

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

	x	y	z	Total
	0.261	0.358	0.000	0.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.002	-0.743	0.000
y	-0.743	-39.682	0.000
z	0.000	0.000	-41.934

Traceless
	x	y	z
x	1.806	-0.743	0.000
y	-0.743	0.786	0.000
z	0.000	0.000	-2.593

Polar
3z²-r²	-5.185
x²-y²	0.680
xy	-0.743
xz	0.000
yz	0.000

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

	x	y	z
x	10.230	0.843	0.000
y	0.843	11.566	0.000
z	0.000	0.000	8.458

<r²> (average value of r²) Å²

<r²>	190.085
(<r²>)^1/2	13.787

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

using model chemistry: PBE1PBE/6-311G*

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: PBE1PBE/6-311G*

States and conformations

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