CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-235.515888
Energy at 298.15K	-235.528253
HF Energy	-235.515888
Nuclear repulsion energy	243.441066

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3125	24.22
2	A'	3178	3040	10.13
3	A'	3161	3023	27.24
4	A'	3155	3018	23.30
5	A'	3147	3010	79.20
6	A'	3062	2929	34.85
7	A'	3056	2923	3.67
8	A'	3053	2920	25.58
9	A'	1748	1672	16.39
10	A'	1555	1488	14.38
11	A'	1550	1483	7.92
12	A'	1536	1469	14.49
13	A'	1494	1429	0.50
14	A'	1462	1399	8.15
15	A'	1453	1390	14.20
16	A'	1378	1318	3.39
17	A'	1346	1288	0.47
18	A'	1223	1170	3.13
19	A'	1145	1095	17.29
20	A'	1039	994	2.10
21	A'	992	949	0.59
22	A'	926	886	1.96
23	A'	750	717	1.45
24	A'	537	514	1.90
25	A'	450	431	0.51
26	A'	339	324	0.32
27	A'	282	270	0.42
28	A'	257	246	0.15
29	A"	3153	3016	20.56
30	A"	3142	3005	0.14
31	A"	3123	2987	25.22
32	A"	3058	2925	27.50
33	A"	1542	1475	0.21
34	A"	1534	1467	1.20
35	A"	1520	1454	14.37
36	A"	1440	1377	9.59
37	A"	1374	1314	2.10
38	A"	1158	1108	1.61
39	A"	1101	1053	3.97
40	A"	997	954	0.01
41	A"	968	926	50.34
42	A"	957	916	6.64
43	A"	754	721	0.61
44	A"	568	543	9.17
45	A"	262	250	0.07
46	A"	216	206	0.57
47	A"	157	150	0.23
48	A"	37	36	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36799.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 35202.1 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 HSEh1PBE/6-31G

A	B	C
0.14749	0.08311	0.08223

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.952	-1.824	0.000
C2	-0.064	-0.820	0.000
C3	-0.522	0.630	0.000
C4	1.419	-1.085	0.000
C5	-0.064	1.376	1.264
C6	-0.064	1.376	-1.264
H7	-0.640	-2.864	0.000
H8	-2.022	-1.638	0.000
H9	-1.621	0.618	0.000
H10	1.626	-2.159	0.000
H11	1.907	-0.650	-0.881
H12	1.907	-0.650	0.881
H13	-0.482	2.389	1.282
H14	-0.389	0.854	2.170
H15	1.028	1.469	1.296
H16	-0.482	2.389	-1.282
H17	-0.389	0.854	-2.170
H18	1.028	1.469	-1.296

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3401	2.4908	2.4833	3.5529	3.5529	1.0864	1.0865	2.5317	2.5993	3.2135	3.2135	4.4282	3.4922	4.0552	4.4282	3.4922	4.0552
C2	1.3401		1.5204	1.5064	2.5336	2.5336	2.1242	2.1226	2.1198	2.1559	2.1654	2.1654	3.4806	2.7599	2.8485	3.4806	2.7599	2.8485
C3	2.4908	1.5204		2.5900	1.5372	1.5372	3.4962	2.7195	1.0997	3.5199	2.8831	2.8831	2.1769	2.1853	2.1879	2.1769	2.1853	2.1879
C4	2.4833	1.5064	2.5900		3.1390	3.1390	2.7216	3.4856	3.4849	1.0937	1.0972	1.0972	4.1626	3.4263	2.8912	4.1626	3.4263	2.8912
C5	3.5529	2.5336	1.5372	3.1390		2.5270	4.4621	3.8103	2.1441	4.1169	3.5479	2.8520	1.0960	1.0951	1.0963	2.7712	3.4879	2.7844
C6	3.5529	2.5336	1.5372	3.1390	2.5270		4.4621	3.8103	2.1441	4.1169	2.8520	3.5479	2.7712	3.4879	2.7844	1.0960	1.0951	1.0963
H7	1.0864	2.1242	3.4962	2.7216	4.4621	4.4621		1.8477	3.6179	2.3733	3.4885	3.4885	5.4097	4.3128	4.8214	5.4097	4.3128	4.8214
H8	1.0865	2.1226	2.7195	3.4856	3.8103	3.8103	1.8477		2.2915	3.6851	4.1464	4.1464	4.4980	3.6861	4.5434	4.4980	3.6861	4.5434
H9	2.5317	2.1198	1.0997	3.4849	2.1441	2.1441	3.6179	2.2915		4.2727	3.8513	3.8513	2.4651	2.5063	3.0699	2.4651	2.5063	3.0699
H10	2.5993	2.1559	3.5199	1.0937	4.1169	4.1169	2.3733	3.6851	4.2727		1.7702	1.7702	5.1741	4.2248	3.8993	5.1741	4.2248	3.8993
H11	3.2135	2.1654	2.8831	1.0972	3.5479	2.8520	3.4885	4.1464	3.8513	1.7702		1.7622	4.4294	4.1039	3.1630	3.8862	3.0323	2.3315
H12	3.2135	2.1654	2.8831	1.0972	2.8520	3.5479	3.4885	4.1464	3.8513	1.7702	1.7622		3.8862	3.0323	2.3315	4.4294	4.1039	3.1630
H13	4.4282	3.4806	2.1769	4.1626	1.0960	2.7712	5.4097	4.4980	2.4651	5.1741	4.4294	3.8862		1.7753	1.7682	2.5636	3.7784	3.1261
H14	3.4922	2.7599	2.1853	3.4263	1.0951	3.4879	4.3128	3.6861	2.5063	4.2248	4.1039	3.0323	1.7753		1.7748	3.7784	4.3394	3.7946
H15	4.0552	2.8485	2.1879	2.8912	1.0963	2.7844	4.8214	4.5434	3.0699	3.8993	3.1630	2.3315	1.7682	1.7748		3.1261	3.7946	2.5923
H16	4.4282	3.4806	2.1769	4.1626	2.7712	1.0960	5.4097	4.4980	2.4651	5.1741	3.8862	4.4294	2.5636	3.7784	3.1261		1.7753	1.7682
H17	3.4922	2.7599	2.1853	3.4263	3.4879	1.0951	4.3128	3.6861	2.5063	4.2248	3.0323	4.1039	3.7784	4.3394	3.7946	1.7753		1.7748
H18	4.0552	2.8485	2.1879	2.8912	2.7844	1.0963	4.8214	4.5434	3.0699	3.8993	2.3315	3.1630	3.1261	3.7946	2.5923	1.7682	1.7748

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	120.968	C1	C2	C4	121.364
C2	C1	H7	121.836	C2	C1	H8	121.674
C2	C3	C5	111.913	C2	C3	C6	111.913
C2	C3	H9	106.913	C2	C4	H10	111.029
C2	C4	H11	111.581	C2	C4	H12	111.581
C3	C2	C4	117.668	C3	C5	H13	110.401
C3	C5	H14	111.123	C3	C5	H15	111.254
C3	C6	H16	110.401	C3	C6	H17	111.123
C3	C6	H18	111.254	C5	C3	C6	110.559
C5	C3	H9	107.643	C6	C3	H9	107.643
H7	C1	H8	116.490	H10	C4	H11	107.797
H10	C4	H12	107.797	H11	C4	H12	106.845
H13	C5	H14	108.240	H13	C5	H15	107.518
H14	C5	H15	108.172	H16	C6	H17	108.240
H16	C6	H18	107.518	H17	C6	H18	108.172

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.399
2	C	0.184
3	C	-0.226
4	C	-0.552
5	C	-0.474
6	C	-0.474
7	H	0.143
8	H	0.145
9	H	0.162
10	H	0.170
11	H	0.174
12	H	0.174
13	H	0.160
14	H	0.168
15	H	0.157
16	H	0.160
17	H	0.168
18	H	0.157

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

	x	y	z	Total
	0.326	0.415	0.000	0.527
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.561	-0.715	0.000
y	-0.715	-39.266	0.000
z	0.000	0.000	-41.138

Traceless
	x	y	z
x	1.641	-0.715	0.000
y	-0.715	0.584	0.000
z	0.000	0.000	-2.225

Polar
3z²-r²	-4.450
x²-y²	0.705
xy	-0.715
xz	0.000
yz	0.000

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

	x	y	z
x	9.520	0.848	0.000
y	0.848	10.805	0.000
z	0.000	0.000	7.408

<r²> (average value of r²) Å²

<r²>	190.816
(<r²>)^1/2	13.814

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G

States and conformations

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