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	-235.585916
Energy at 298.15K	-235.598188
HF Energy	-235.585916
Nuclear repulsion energy	244.018755

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'	3253	3105	18.79
2	A'	3166	3021	10.30
3	A'	3158	3013	20.92
4	A'	3150	3007	24.49
5	A'	3142	2998	67.75
6	A'	3062	2922	35.31
7	A'	3060	2920	3.20
8	A'	3055	2915	18.26
9	A'	1748	1668	15.64
10	A'	1523	1453	9.04
11	A'	1515	1446	6.08
12	A'	1500	1432	11.50
13	A'	1459	1392	1.05
14	A'	1426	1360	3.68
15	A'	1416	1351	8.96
16	A'	1348	1287	3.60
17	A'	1320	1259	0.33
18	A'	1197	1142	2.39
19	A'	1115	1064	13.28
20	A'	1007	961	1.82
21	A'	977	932	0.62
22	A'	917	876	1.90
23	A'	746	711	1.40
24	A'	523	500	1.48
25	A'	441	421	0.85
26	A'	331	316	0.27
27	A'	278	265	0.50
28	A'	260	249	0.07
29	A"	3149	3005	17.94
30	A"	3138	2994	0.02
31	A"	3119	2976	22.26
32	A"	3058	2918	23.91
33	A"	1506	1437	0.13
34	A"	1498	1429	0.85
35	A"	1481	1414	9.30
36	A"	1403	1339	6.11
37	A"	1347	1286	1.65
38	A"	1141	1089	1.61
39	A"	1067	1019	0.88
40	A"	973	928	0.20
41	A"	933	890	13.73
42	A"	924	882	28.41
43	A"	747	713	0.57
44	A"	555	530	7.07
45	A"	260	248	0.01
46	A"	214	205	0.42
47	A"	163	155	0.20
48	A"	40	38	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36403.3 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 34739.7 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
0.14830	0.08350	0.08263

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	-0.950	-1.814	0.000
C2	-0.064	-0.817	0.000
C3	-0.518	0.629	0.000
C4	1.414	-1.090	0.000
C5	-0.064	1.373	1.260
C6	-0.064	1.373	-1.260
H7	-0.638	-2.855	0.000
H8	-2.021	-1.624	0.000
H9	-1.616	0.616	0.000
H10	1.616	-2.164	0.000
H11	1.905	-0.656	-0.879
H12	1.905	-0.656	0.879
H13	-0.482	2.384	1.280
H14	-0.387	0.852	2.166
H15	1.027	1.470	1.296
H16	-0.482	2.384	-1.280
H17	-0.387	0.852	-2.166
H18	1.027	1.470	-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		1.3349	2.4815	2.4733	3.5399	3.5399	1.0869	1.0869	2.5202	2.5899	3.2044	3.2044	4.4144	3.4815	4.0469	4.4144	3.4815	4.0469
C2	1.3349		1.5155	1.5031	2.5258	2.5258	2.1183	2.1171	2.1126	2.1531	2.1621	2.1621	3.4728	2.7535	2.8457	3.4728	2.7535	2.8457
C3	2.4815	1.5155		2.5865	1.5316	1.5316	3.4867	2.7084	1.0980	3.5149	2.8806	2.8806	2.1727	2.1815	2.1847	2.1727	2.1815	2.1847
C4	2.4733	1.5031	2.5865		3.1362	3.1362	2.7075	3.4763	3.4777	1.0927	1.0963	1.0963	4.1601	3.4218	2.8955	4.1601	3.4218	2.8955
C5	3.5399	2.5258	1.5316	3.1362		2.5191	4.4491	3.7945	2.1374	4.1128	3.5451	2.8527	1.0950	1.0942	1.0954	2.7655	3.4800	2.7799
C6	3.5399	2.5258	1.5316	3.1362	2.5191		4.4491	3.7945	2.1374	4.1128	2.8527	3.5451	2.7655	3.4800	2.7799	1.0950	1.0942	1.0954
H7	1.0869	2.1183	3.4867	2.7075	4.4491	4.4491		1.8512	3.6069	2.3578	3.4754	3.4754	5.3962	4.3015	4.8129	5.3962	4.3015	4.8129
H8	1.0869	2.1171	2.7084	3.4763	3.7945	3.7945	1.8512		2.2768	3.6762	4.1378	4.1378	4.4804	3.6735	4.5323	4.4804	3.6735	4.5323
H9	2.5202	2.1126	1.0980	3.4777	2.1374	2.1374	3.6069	2.2768		4.2631	3.8459	3.8459	2.4597	2.5017	3.0648	2.4597	2.5017	3.0648
H10	2.5899	2.1531	3.5149	1.0927	4.1128	4.1128	2.3578	3.6762	4.2631		1.7690	1.7690	5.1698	4.2191	3.9030	5.1698	4.2191	3.9030
H11	3.2044	2.1621	2.8806	1.0963	3.5451	2.8527	3.4754	4.1378	3.8459	1.7690		1.7583	4.4280	4.0992	3.1661	3.8866	3.0308	2.3383
H12	3.2044	2.1621	2.8806	1.0963	2.8527	3.5451	3.4754	4.1378	3.8459	1.7690	1.7583		3.8866	3.0308	2.3383	4.4280	4.0992	3.1661
H13	4.4144	3.4728	2.1727	4.1601	1.0950	2.7655	5.3962	4.4804	2.4597	5.1698	4.4280	3.8866		1.7724	1.7643	2.5601	3.7726	3.1220
H14	3.4815	2.7535	2.1815	3.4218	1.0942	3.4800	4.3015	3.6735	2.5017	4.2191	4.0992	3.0308	1.7724		1.7715	3.7726	4.3322	3.7900
H15	4.0469	2.8457	2.1847	2.8955	1.0954	2.7799	4.8129	4.5323	3.0648	3.9030	3.1661	2.3383	1.7643	1.7715		3.1220	3.7900	2.5913
H16	4.4144	3.4728	2.1727	4.1601	2.7655	1.0950	5.3962	4.4804	2.4597	5.1698	3.8866	4.4280	2.5601	3.7726	3.1220		1.7724	1.7643
H17	3.4815	2.7535	2.1815	3.4218	3.4800	1.0942	4.3015	3.6735	2.5017	4.2191	3.0308	4.0992	3.7726	4.3322	3.7900	1.7724		1.7715
H18	4.0469	2.8457	2.1847	2.8955	2.7799	1.0954	4.8129	4.5323	3.0648	3.9030	2.3383	3.1661	3.1220	3.7900	2.5913	1.7643	1.7715

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	120.921	C1	C2	C4	121.153
C2	C1	H7	121.680	C2	C1	H8	121.556
C2	C3	C5	111.974	C2	C3	C6	111.974
C2	C3	H9	106.779	C2	C4	H10	111.099
C2	C4	H11	111.611	C2	C4	H12	111.611
C3	C2	C4	117.926	C3	C5	H13	110.520
C3	C5	H14	111.269	C3	C5	H15	111.453
C3	C6	H16	110.520	C3	C6	H17	111.269
C3	C6	H18	111.453	C5	C3	C6	110.640
C5	C3	H9	107.601	C6	C3	H9	107.601
H7	C1	H8	116.764	H10	C4	H11	107.832
H10	C4	H12	107.832	H11	C4	H12	106.635
H13	C5	H14	108.117	H13	C5	H15	107.316
H14	C5	H15	108.008	H16	C6	H17	108.117
H16	C6	H18	107.316	H17	C6	H18	108.008

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.340
2	C	0.167
3	C	-0.167
4	C	-0.436
5	C	-0.379
6	C	-0.379
7	H	0.112
8	H	0.113
9	H	0.123
10	H	0.135
11	H	0.139
12	H	0.139
13	H	0.127
14	H	0.135
15	H	0.125
16	H	0.127
17	H	0.135
18	H	0.125

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

	x	y	z	Total
	0.295	0.390	0.000	0.489
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.450	-0.684	0.000
y	-0.684	-39.100	0.000
z	0.000	0.000	-40.909

Traceless
	x	y	z
x	1.554	-0.684	0.000
y	-0.684	0.579	0.000
z	0.000	0.000	-2.134

Polar
3z²-r²	-4.267
x²-y²	0.650
xy	-0.684
xz	0.000
yz	0.000

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

	x	y	z
x	9.738	0.793	0.000
y	0.793	11.059	0.000
z	0.000	0.000	7.712

<r²> (average value of r²) Å²

<r²>	189.947
(<r²>)^1/2	13.782

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)