CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-235.857312
Energy at 298.15K	-235.869633
HF Energy	-235.857312
Nuclear repulsion energy	244.356379

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3092	17.34
2	A'	3153	3011	12.55
3	A'	3147	3006	19.33
4	A'	3135	2994	32.45
5	A'	3130	2989	75.85
6	A'	3067	2929	8.76
7	A'	3058	2920	33.05
8	A'	3053	2915	12.33
9	A'	1742	1663	25.21
10	A'	1521	1453	0.81
11	A'	1515	1447	18.34
12	A'	1505	1437	15.77
13	A'	1465	1399	0.94
14	A'	1430	1366	7.93
15	A'	1423	1359	7.92
16	A'	1350	1289	2.79
17	A'	1322	1263	0.13
18	A'	1199	1145	1.96
19	A'	1123	1073	10.23
20	A'	1020	975	1.31
21	A'	974	930	0.83
22	A'	914	873	1.55
23	A'	742	709	1.09
24	A'	532	508	1.04
25	A'	455	435	0.86
26	A'	340	325	0.17
27	A'	287	275	0.33
28	A'	263	251	0.19
29	A"	3133	2992	15.03
30	A"	3125	2984	0.27
31	A"	3116	2975	22.86
32	A"	3051	2914	26.40
33	A"	1510	1442	0.01
34	A"	1492	1425	2.12
35	A"	1484	1417	10.91
36	A"	1404	1340	8.89
37	A"	1350	1289	1.31
38	A"	1139	1088	3.12
39	A"	1075	1026	0.34
40	A"	974	931	0.07
41	A"	939	897	7.49
42	A"	927	885	38.72
43	A"	736	703	1.07
44	A"	565	539	10.88
45	A"	271	259	0.08
46	A"	212	202	0.64
47	A"	156	149	0.18
48	A"	18	17	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36388.1 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 34750.7 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 wB97X-D/TZVP

A	B	C
0.14845	0.08375	0.08291

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-1.815	0.000
C2	-0.065	-0.817	0.000
C3	-0.524	0.625	0.000
C4	1.418	-1.073	0.000
C5	-0.065	1.366	1.259
C6	-0.065	1.366	-1.259
H7	-0.627	-2.853	0.000
H8	-2.012	-1.632	0.000
H9	-1.617	0.611	0.000
H10	1.629	-2.142	0.000
H11	1.894	-0.631	-0.879
H12	1.894	-0.631	0.879
H13	-0.496	2.369	1.286
H14	-0.376	0.837	2.161
H15	1.022	1.474	1.285
H16	-0.496	2.369	-1.286
H17	-0.376	0.837	-2.161
H18	1.022	1.474	-1.285

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3286	2.4761	2.4742	3.5323	3.5323	1.0846	1.0848	2.5180	2.5919	3.1964	3.1964	4.4001	3.4676	4.0407	4.4001	3.4676	4.0407
C2	1.3286		1.5140	1.5046	2.5208	2.5208	2.1118	2.1102	2.1094	2.1502	2.1549	2.1549	3.4634	2.7396	2.8430	3.4634	2.7396	2.8430
C3	2.4761	1.5140		2.5794	1.5314	1.5314	3.4799	2.7034	1.0935	3.5060	2.8628	2.8628	2.1668	2.1768	2.1818	2.1668	2.1768	2.1818
C4	2.4742	1.5046	2.5794		3.1198	3.1198	2.7115	3.4747	3.4707	1.0900	1.0929	1.0929	4.1431	3.3965	2.8797	4.1431	3.3965	2.8797
C5	3.5323	2.5208	1.5314	3.1198		2.5183	4.4390	3.7900	2.1368	4.0943	3.5212	2.8231	1.0922	1.0916	1.0927	2.7691	3.4754	2.7683
C6	3.5323	2.5208	1.5314	3.1198	2.5183		4.4390	3.7900	2.1368	4.0943	2.8231	3.5212	2.7691	3.4754	2.7683	1.0922	1.0916	1.0927
H7	1.0846	2.1118	3.4799	2.7115	4.4390	4.4390		1.8458	3.6024	2.3656	3.4734	3.4734	5.3798	4.2835	4.8056	5.3798	4.2835	4.8056
H8	1.0848	2.1102	2.7034	3.4747	3.7900	3.7900	1.8458		2.2770	3.6760	4.1261	4.1261	4.4674	3.6661	4.5277	4.4674	3.6661	4.5277
H9	2.5180	2.1094	1.0935	3.4707	2.1368	2.1368	3.6024	2.2770		4.2562	3.8264	3.8264	2.4498	2.5027	3.0597	2.4498	2.5027	3.0597
H10	2.5919	2.1502	3.5060	1.0900	4.0943	4.0943	2.3656	3.6760	4.2562		1.7681	1.7681	5.1500	4.1910	3.8851	5.1500	4.1910	3.8851
H11	3.1964	2.1549	2.8628	1.0929	3.5212	2.8231	3.4734	4.1261	3.8264	1.7681		1.7588	4.4048	4.0685	3.1423	3.8575	2.9916	2.3142
H12	3.1964	2.1549	2.8628	1.0929	2.8231	3.5212	3.4734	4.1261	3.8264	1.7681	1.7588		3.8575	2.9916	2.3142	4.4048	4.0685	3.1423
H13	4.4001	3.4634	2.1668	4.1431	1.0922	2.7691	5.3798	4.4674	2.4498	5.1500	4.4048	3.8575		1.7693	1.7629	2.5713	3.7744	3.1167
H14	3.4676	2.7396	2.1768	3.3965	1.0916	3.4754	4.2835	3.6661	2.5027	4.1910	4.0685	2.9916	1.7693		1.7693	3.7744	4.3230	3.7731
H15	4.0407	2.8430	2.1818	2.8797	1.0927	2.7683	4.8056	4.5277	3.0597	3.8851	3.1423	2.3142	1.7629	1.7693		3.1167	3.7731	2.5691
H16	4.4001	3.4634	2.1668	4.1431	2.7691	1.0922	5.3798	4.4674	2.4498	5.1500	3.8575	4.4048	2.5713	3.7744	3.1167		1.7693	1.7629
H17	3.4676	2.7396	2.1768	3.3965	3.4754	1.0916	4.2835	3.6661	2.5027	4.1910	2.9916	4.0685	3.7744	4.3230	3.7731	1.7693		1.7693
H18	4.0407	2.8430	2.1818	2.8797	2.7683	1.0927	4.8056	4.5277	3.0597	3.8851	2.3142	3.1423	3.1167	3.7731	2.5691	1.7629	1.7693

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	121.023	C1	C2	C4	121.567
C2	C1	H7	121.785	C2	C1	H8	121.608
C2	C3	C5	111.735	C2	C3	C6	111.735
C2	C3	H9	106.882	C2	C4	H10	110.929
C2	C4	H11	111.124	C2	C4	H12	111.124
C3	C2	C4	117.410	C3	C5	H13	110.240
C3	C5	H14	111.065	C3	C5	H15	111.401
C3	C6	H16	110.240	C3	C6	H17	111.065
C3	C6	H18	111.401	C5	C3	C6	110.617
C5	C3	H9	107.821	C6	C3	H9	107.821
H7	C1	H8	116.607	H10	C4	H11	108.184
H10	C4	H12	108.184	H11	C4	H12	107.145
H13	C5	H14	108.234	H13	C5	H15	107.579
H14	C5	H15	108.193	H16	C6	H17	108.234
H16	C6	H18	107.579	H17	C6	H18	108.193

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.268
2	C	0.011
3	C	0.005
4	C	-0.448
5	C	-0.420
6	C	-0.420
7	H	0.108
8	H	0.113
9	H	0.132
10	H	0.130
11	H	0.142
12	H	0.142
13	H	0.130
14	H	0.134
15	H	0.122
16	H	0.130
17	H	0.134
18	H	0.122

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

	x	y	z	Total
	0.285	0.417	0.000	0.505
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.041	-0.860	0.000
y	-0.860	-39.773	0.000
z	0.000	0.000	-41.824

Traceless
	x	y	z
x	1.758	-0.860	0.000
y	-0.860	0.659	0.000
z	0.000	0.000	-2.417

Polar
3z²-r²	-4.834
x²-y²	0.732
xy	-0.860
xz	0.000
yz	0.000

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

	x	y	z
x	10.724	0.921	0.000
y	0.921	12.059	0.000
z	0.000	0.000	9.211

<r²> (average value of r²) Å²

<r²>	189.897
(<r²>)^1/2	13.780

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

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