CCCBDB calculation results Page

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

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.529172
Energy at 298.15K	-235.541228
HF Energy	-235.529172
Nuclear repulsion energy	242.182588

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3137	20.44
2	A'	3066	3047	12.98
3	A'	3061	3042	22.36
4	A'	3054	3035	25.42
5	A'	3044	3025	68.73
6	A'	2968	2950	38.71
7	A'	2965	2947	3.47
8	A'	2959	2941	20.01
9	A'	1657	1647	24.48
10	A'	1439	1431	11.01
11	A'	1431	1422	3.83
12	A'	1417	1409	14.51
13	A'	1383	1375	0.05
14	A'	1346	1338	3.29
15	A'	1337	1328	10.20
16	A'	1280	1272	2.84
17	A'	1259	1251	0.04
18	A'	1139	1132	1.84
19	A'	1063	1056	9.67
20	A'	962	956	1.61
21	A'	933	928	1.16
22	A'	884	879	1.73
23	A'	720	715	1.35
24	A'	507	504	1.00
25	A'	427	424	0.90
26	A'	323	321	0.23
27	A'	270	268	0.58
28	A'	243	241	0.02
29	A"	3052	3034	17.59
30	A"	3040	3021	0.02
31	A"	3019	3000	19.07
32	A"	2963	2945	27.28
33	A"	1421	1413	0.00
34	A"	1414	1405	1.40
35	A"	1399	1390	8.68
36	A"	1322	1314	7.10
37	A"	1279	1271	2.10
38	A"	1091	1085	2.86
39	A"	1007	1001	0.00
40	A"	931	925	0.21
41	A"	888	883	8.66
42	A"	880	875	32.29
43	A"	712	708	0.99
44	A"	537	533	9.10
45	A"	243	241	0.19
46	A"	202	201	0.46
47	A"	158	157	0.12
48	A"	47	47	0.14

Unscaled Zero Point Vibrational Energy (zpe) 34947.2 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 34734.0 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/aug-cc-pVDZ

A	B	C
0.14610	0.08236	0.08151

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.961	-1.827	0.000
C2	-0.062	-0.821	0.000
C3	-0.517	0.633	0.000
C4	1.422	-1.097	0.000
C5	-0.062	1.382	1.269
C6	-0.062	1.382	-1.269
H7	-0.648	-2.880	0.000
H8	-2.043	-1.630	0.000
H9	-1.626	0.618	0.000
H10	1.623	-2.183	0.000
H11	1.918	-0.659	-0.888
H12	1.918	-0.659	0.888
H13	-0.493	2.401	1.290
H14	-0.387	0.853	2.184
H15	1.039	1.487	1.304
H16	-0.493	2.401	-1.290
H17	-0.387	0.853	-2.184
H18	1.039	1.487	-1.304

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3495	2.5002	2.4931	3.5656	3.5656	1.0988	1.0990	2.5336	2.6088	3.2322	3.2322	4.4449	3.5042	4.0843	4.4449	3.5042	4.0843
C2	1.3495		1.5233	1.5106	2.5416	2.5416	2.1414	2.1394	2.1246	2.1673	2.1769	2.1769	3.4965	2.7702	2.8699	3.4965	2.7702	2.8699
C3	2.5002	1.5233		2.5994	1.5415	1.5415	3.5161	2.7298	1.1092	3.5372	2.8963	2.8963	2.1881	2.1986	2.2019	2.1881	2.1986	2.2019
C4	2.4931	1.5106	2.5994		3.1560	3.1560	2.7326	3.5060	3.4979	1.1041	1.1079	1.1079	4.1914	3.4418	2.9197	4.1914	3.4418	2.9197
C5	3.5656	2.5416	1.5415	3.1560		2.5377	4.4852	3.8213	2.1535	4.1422	3.5693	2.8689	1.1064	1.1056	1.1067	2.7876	3.5080	2.8004
C6	3.5656	2.5416	1.5415	3.1560	2.5377		4.4852	3.8213	2.1535	4.1422	2.8689	3.5693	2.7876	3.5080	2.8004	1.1064	1.1056	1.1067
H7	1.0988	2.1414	3.5161	2.7326	4.4852	4.4852		1.8728	3.6322	2.3758	3.5088	3.5088	5.4385	4.3326	4.8597	5.4385	4.3326	4.8597
H8	1.0990	2.1394	2.7298	3.5060	3.8213	3.8213	1.8728		2.2864	3.7072	4.1740	4.1740	4.5072	3.6979	4.5728	4.5072	3.6979	4.5728
H9	2.5336	2.1246	1.1092	3.4979	2.1535	2.1535	3.6322	2.2864		4.2897	3.8704	3.8704	2.4752	2.5217	3.0912	2.4752	2.5217	3.0912
H10	2.6088	2.1673	3.5372	1.1041	4.1422	4.1422	2.3758	3.7072	4.2897		1.7890	1.7890	5.2107	4.2456	3.9382	5.2107	4.2456	3.9382
H11	3.2322	2.1769	2.8963	1.1079	3.5693	2.8689	3.5088	4.1740	3.8704	1.7890		1.7769	4.4628	4.1276	3.1910	3.9157	3.0457	2.3556
H12	3.2322	2.1769	2.8963	1.1079	2.8689	3.5693	3.5088	4.1740	3.8704	1.7890	1.7769		3.9157	3.0457	2.3556	4.4628	4.1276	3.1910
H13	4.4449	3.4965	2.1881	4.1914	1.1064	2.7876	5.4385	4.5072	2.4752	5.2107	4.4628	3.9157		1.7908	1.7834	2.5797	3.8045	3.1476
H14	3.5042	2.7702	2.1986	3.4418	1.1056	3.5080	4.3326	3.6979	2.5217	4.2456	4.1276	3.0457	1.7908		1.7914	3.8045	4.3676	3.8208
H15	4.0843	2.8699	2.2019	2.9197	1.1067	2.8004	4.8597	4.5728	3.0912	3.9382	3.1910	2.3556	1.7834	1.7914		3.1476	3.8208	2.6077
H16	4.4449	3.4965	2.1881	4.1914	2.7876	1.1064	5.4385	4.5072	2.4752	5.2107	3.9157	4.4628	2.5797	3.8045	3.1476		1.7908	1.7834
H17	3.5042	2.7702	2.1986	3.4418	3.5080	1.1056	4.3326	3.6979	2.5217	4.2456	3.0457	4.1276	3.8045	4.3676	3.8208	1.7908		1.7914
H18	4.0843	2.8699	2.2019	2.9197	2.8004	1.1067	4.8597	4.5728	3.0912	3.9382	2.3556	3.1910	3.1476	3.8208	2.6077	1.7834	1.7914

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	120.871	C1	C2	C4	121.215
C2	C1	H7	121.667	C2	C1	H8	121.455
C2	C3	C5	112.045	C2	C3	C6	112.045
C2	C3	H9	106.557	C2	C4	H10	111.017
C2	C4	H11	111.549	C2	C4	H12	111.549
C3	C2	C4	117.914	C3	C5	H13	110.371
C3	C5	H14	111.246	C3	C5	H15	111.436
C3	C6	H16	110.371	C3	C6	H17	111.246
C3	C6	H18	111.436	C5	C3	C6	110.794
C5	C3	H9	107.550	C6	C3	H9	107.550
H7	C1	H8	116.878	H10	C4	H11	107.949
H10	C4	H12	107.949	H11	C4	H12	106.622
H13	C5	H14	108.116	H13	C5	H15	107.378
H14	C5	H15	108.144	H16	C6	H17	108.116
H16	C6	H18	107.378	H17	C6	H18	108.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.236
2	C	0.384
3	C	-0.131
4	C	0.313
5	C	1.012
6	C	1.012
7	H	-0.711
8	H	-0.719
9	H	-0.550
10	H	-0.331
11	H	-0.094
12	H	-0.094
13	H	-0.255
14	H	-0.231
15	H	-0.178
16	H	-0.255
17	H	-0.231
18	H	-0.178

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

	x	y	z	Total
	0.290	0.440	0.000	0.527
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.842	-0.886	0.000
y	-0.886	-40.694	0.000
z	0.000	0.000	-42.437

Traceless
	x	y	z
x	1.723	-0.886	0.000
y	-0.886	0.446	0.000
z	0.000	0.000	-2.169

Polar
3z²-r²	-4.338
x²-y²	0.852
xy	-0.886
xz	0.000
yz	0.000

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

	x	y	z
x	11.968	0.806	0.000
y	0.806	13.511	0.000
z	0.000	0.000	10.713

<r²> (average value of r²) Å²

<r²>	193.277
(<r²>)^1/2	13.902

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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