CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-235.594728
Energy at 298.15K	-235.606788
HF Energy	-235.594728
Nuclear repulsion energy	243.083272

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3105	18.67
2	A'	3061	3024	12.04
3	A'	3051	3014	19.85
4	A'	3042	3006	24.79
5	A'	3035	2998	64.80
6	A'	2967	2931	33.08
7	A'	2960	2924	7.47
8	A'	2953	2917	16.67
9	A'	1656	1636	23.08
10	A'	1460	1443	10.06
11	A'	1452	1434	5.69
12	A'	1438	1421	14.08
13	A'	1398	1381	0.24
14	A'	1363	1346	3.54
15	A'	1352	1336	10.56
16	A'	1291	1275	2.58
17	A'	1264	1249	0.12
18	A'	1148	1134	1.94
19	A'	1072	1059	10.36
20	A'	972	960	1.69
21	A'	934	923	1.38
22	A'	882	872	1.85
23	A'	717	708	1.46
24	A'	506	500	1.07
25	A'	425	420	0.90
26	A'	321	317	0.23
27	A'	267	264	0.56
28	A'	241	238	0.02
29	A"	3041	3004	17.08
30	A"	3030	2994	0.11
31	A"	3009	2973	18.11
32	A"	2963	2927	25.36
33	A"	1443	1425	0.00
34	A"	1436	1419	0.85
35	A"	1420	1403	9.44
36	A"	1339	1323	6.17
37	A"	1294	1278	2.63
38	A"	1090	1077	2.92
39	A"	1023	1011	0.14
40	A"	936	924	0.09
41	A"	898	888	3.85
42	A"	884	873	36.18
43	A"	721	712	0.81
44	A"	539	532	8.86
45	A"	245	242	0.14
46	A"	208	206	0.47
47	A"	158	156	0.12
48	A"	52	51	0.14

Unscaled Zero Point Vibrational Energy (zpe) 35049.5 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 34625.4 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/Def2TZVPP

A	B	C
0.14723	0.08282	0.08199

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.953	-1.823	0.000
C2	-0.064	-0.820	0.000
C3	-0.519	0.630	0.000
C4	1.421	-1.089	0.000
C5	-0.064	1.377	1.266
C6	-0.064	1.377	-1.266
H7	-0.641	-2.869	0.000
H8	-2.029	-1.635	0.000
H9	-1.621	0.614	0.000
H10	1.622	-2.168	0.000
H11	1.910	-0.652	-0.883
H12	1.910	-0.652	0.883
H13	-0.492	2.389	1.286
H14	-0.385	0.852	2.175
H15	1.030	1.482	1.300
H16	-0.492	2.389	-1.286
H17	-0.385	0.852	-2.175
H18	1.030	1.482	-1.300

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3404	2.4910	2.4855	3.5545	3.5545	1.0916	1.0918	2.5264	2.5979	3.2171	3.2171	4.4281	3.4943	4.0672	4.4281	3.4943	4.0672
C2	1.3404		1.5202	1.5093	2.5361	2.5361	2.1284	2.1273	2.1168	2.1576	2.1689	2.1689	3.4840	2.7627	2.8609	3.4840	2.7627	2.8609
C3	2.4910	1.5202		2.5928	1.5388	1.5388	3.5010	2.7218	1.1014	3.5229	2.8855	2.8855	2.1793	2.1906	2.1944	2.1793	2.1906	2.1944
C4	2.4855	1.5093	2.5928		3.1452	3.1452	2.7241	3.4931	3.4864	1.0967	1.1001	1.1001	4.1733	3.4302	2.9074	4.1733	3.4302	2.9074
C5	3.5545	2.5361	1.5388	3.1452		2.5314	4.4683	3.8128	2.1468	4.1242	3.5543	2.8567	1.0990	1.0984	1.0991	2.7782	3.4955	2.7910
C6	3.5545	2.5361	1.5388	3.1452	2.5314		4.4683	3.8128	2.1468	4.1242	2.8567	3.5543	2.7782	3.4955	2.7910	1.0990	1.0984	1.0991
H7	1.0916	2.1284	3.5010	2.7241	4.4683	4.4683		1.8570	3.6179	2.3689	3.4932	3.4932	5.4151	4.3178	4.8382	5.4151	4.3178	4.8382
H8	1.0918	2.1273	2.7218	3.4931	3.8128	3.8128	1.8570		2.2855	3.6891	4.1546	4.1546	4.4953	3.6903	4.5561	4.4953	3.6903	4.5561
H9	2.5264	2.1168	1.1014	3.4864	2.1468	2.1468	3.6179	2.2855		4.2718	3.8534	3.8534	2.4655	2.5128	3.0770	2.4655	2.5128	3.0770
H10	2.5979	2.1576	3.5229	1.0967	4.1242	4.1242	2.3689	3.6891	4.2718		1.7777	1.7777	5.1853	4.2284	3.9188	5.1853	4.2284	3.9188
H11	3.2171	2.1689	2.8855	1.1001	3.5543	2.8567	3.4932	4.1546	3.8534	1.7777		1.7668	4.4415	4.1094	3.1772	3.8965	3.0334	2.3454
H12	3.2171	2.1689	2.8855	1.1001	2.8567	3.5543	3.4932	4.1546	3.8534	1.7777	1.7668		3.8965	3.0334	2.3454	4.4415	4.1094	3.1772
H13	4.4281	3.4840	2.1793	4.1733	1.0990	2.7782	5.4151	4.4953	2.4655	5.1853	4.4415	3.8965		1.7789	1.7723	2.5719	3.7886	3.1350
H14	3.4943	2.7627	2.1906	3.4302	1.0984	3.4955	4.3178	3.6903	2.5128	4.2284	4.1094	3.0334	1.7789		1.7791	3.7886	4.3504	3.8048
H15	4.0672	2.8609	2.1944	2.9074	1.0991	2.7910	4.8382	4.5561	3.0770	3.9188	3.1772	2.3454	1.7723	1.7791		3.1350	3.8048	2.6000
H16	4.4281	3.4840	2.1793	4.1733	2.7782	1.0990	5.4151	4.4953	2.4655	5.1853	3.8965	4.4415	2.5719	3.7886	3.1350		1.7789	1.7723
H17	3.4943	2.7627	2.1906	3.4302	3.4955	1.0984	4.3178	3.6903	2.5128	4.2284	3.0334	4.1094	3.7886	4.3504	3.8048	1.7789		1.7791
H18	4.0672	2.8609	2.1944	2.9074	2.7910	1.0991	4.8382	4.5561	3.0770	3.9188	2.3454	3.1772	3.1350	3.8048	2.6000	1.7723	1.7791

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	120.971	C1	C2	C4	121.319
C2	C1	H7	121.791	C2	C1	H8	121.675
C2	C3	C5	111.999	C2	C3	C6	111.999
C2	C3	H9	106.602	C2	C4	H10	110.784
C2	C4	H11	111.480	C2	C4	H12	111.480
C3	C2	C4	117.710	C3	C5	H13	110.296
C3	C5	H14	111.235	C3	C5	H15	111.489
C3	C6	H16	110.296	C3	C6	H17	111.235
C3	C6	H18	111.489	C5	C3	C6	110.669
C5	C3	H9	107.647	C6	C3	H9	107.647
H7	C1	H8	116.534	H10	C4	H11	108.041
H10	C4	H12	108.041	H11	C4	H12	106.834
H13	C5	H14	108.098	H13	C5	H15	107.463
H14	C5	H15	108.113	H16	C6	H17	108.098
H16	C6	H18	107.463	H17	C6	H18	108.113

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.199
2	C	-0.005
3	C	0.117
4	C	-0.249
5	C	-0.273
6	C	-0.273
7	H	0.073
8	H	0.071
9	H	0.025
10	H	0.075
11	H	0.086
12	H	0.086
13	H	0.075
14	H	0.088
15	H	0.071
16	H	0.075
17	H	0.088
18	H	0.071

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

	x	y	z	Total
	0.295	0.429	0.000	0.521
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.566	-0.848	0.000
y	-0.848	-40.390	0.000
z	0.000	0.000	-42.116

Traceless
	x	y	z
x	1.687	-0.848	0.000
y	-0.848	0.451	0.000
z	0.000	0.000	-2.138

Polar
3z²-r²	-4.276
x²-y²	0.824
xy	-0.848
xz	0.000
yz	0.000

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

	x	y	z
x	11.452	0.784	0.000
y	0.784	12.965	0.000
z	0.000	0.000	9.975

<r²> (average value of r²) Å²

<r²>	192.004
(<r²>)^1/2	13.857

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

using model chemistry: PBEPBE/Def2TZVPP

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/Def2TZVPP

States and conformations

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