CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-235.799926
Energy at 298.15K	-235.812230
HF Energy	-235.799926
Nuclear repulsion energy	243.631235

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3097	20.37
2	A'	3165	3015	13.08
3	A'	3156	3007	23.06
4	A'	3144	2995	34.83
5	A'	3138	2989	79.90
6	A'	3070	2924	9.97
7	A'	3062	2917	41.69
8	A'	3057	2912	16.27
9	A'	1746	1663	25.62
10	A'	1525	1452	1.12
11	A'	1519	1447	19.67
12	A'	1507	1436	16.33
13	A'	1467	1398	0.79
14	A'	1434	1366	8.68
15	A'	1426	1359	7.25
16	A'	1350	1286	3.65
17	A'	1324	1261	0.26
18	A'	1197	1140	1.79
19	A'	1122	1068	10.19
20	A'	1019	971	1.16
21	A'	978	932	0.75
22	A'	916	872	1.51
23	A'	743	708	1.04
24	A'	531	506	0.98
25	A'	454	433	0.85
26	A'	339	323	0.17
27	A'	293	279	0.30
28	A'	266	253	0.26
29	A"	3142	2994	16.06
30	A"	3134	2986	0.41
31	A"	3125	2977	23.34
32	A"	3055	2910	33.25
33	A"	1515	1443	0.03
34	A"	1495	1424	2.80
35	A"	1486	1416	11.50
36	A"	1407	1340	9.69
37	A"	1345	1281	1.56
38	A"	1139	1085	2.90
39	A"	1073	1022	0.16
40	A"	974	928	0.09
41	A"	936	891	6.05
42	A"	921	877	46.70
43	A"	730	696	1.15
44	A"	561	534	11.11
45	A"	277	264	0.05
46	A"	212	202	0.72
47	A"	156	149	0.27
48	A"	7	6	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36441.7 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 34714.4 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 wB97X-D/cc-pVDZ

A	B	C
0.14763	0.08324	0.08237

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.949	-1.822	0.000
C2	-0.064	-0.819	0.000
C3	-0.523	0.628	0.000
C4	1.422	-1.079	0.000
C5	-0.064	1.372	1.263
C6	-0.064	1.372	-1.263
H7	-0.636	-2.863	0.000
H8	-2.021	-1.637	0.000
H9	-1.620	0.615	0.000
H10	1.632	-2.151	0.000
H11	1.901	-0.638	-0.882
H12	1.901	-0.638	0.882
H13	-0.498	2.377	1.288
H14	-0.377	0.842	2.168
H15	1.025	1.482	1.290
H16	-0.498	2.377	-1.288
H17	-0.377	0.842	-2.168
H18	1.025	1.482	-1.290

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3372	2.4869	2.4851	3.5466	3.5466	1.0874	1.0877	2.5279	2.6024	3.2099	3.2099	4.4155	3.4817	4.0593	4.4155	3.4817	4.0593
C2	1.3372		1.5183	1.5090	2.5290	2.5290	2.1222	2.1207	2.1159	2.1569	2.1619	2.1619	3.4735	2.7488	2.8543	3.4735	2.7488	2.8543
C3	2.4869	1.5183		2.5875	1.5354	1.5354	3.4932	2.7161	1.0969	3.5168	2.8733	2.8733	2.1724	2.1830	2.1886	2.1724	2.1830	2.1886
C4	2.4851	1.5090	2.5875		3.1319	3.1319	2.7239	3.4882	3.4816	1.0928	1.0957	1.0957	4.1579	3.4094	2.8943	4.1579	3.4094	2.8943
C5	3.5466	2.5290	1.5354	3.1319		2.5251	4.4561	3.8051	2.1413	4.1090	3.5357	2.8371	1.0950	1.0945	1.0957	2.7758	3.4850	2.7777
C6	3.5466	2.5290	1.5354	3.1319	2.5251		4.4561	3.8051	2.1413	4.1090	2.8371	3.5357	2.7758	3.4850	2.7777	1.0950	1.0945	1.0957
H7	1.0874	2.1222	3.4932	2.7239	4.4561	4.4561		1.8498	3.6151	2.3773	3.4878	3.4878	5.3982	4.3004	4.8273	5.3982	4.3004	4.8273
H8	1.0877	2.1207	2.7161	3.4882	3.8051	3.8051	1.8498		2.2882	3.6893	4.1424	4.1424	4.4829	3.6807	4.5469	4.4829	3.6807	4.5469
H9	2.5279	2.1159	1.0969	3.4816	2.1413	2.1413	3.6151	2.2882		4.2694	3.8399	3.8399	2.4540	2.5087	3.0677	2.4540	2.5087	3.0677
H10	2.6024	2.1569	3.5168	1.0928	4.1090	4.1090	2.3773	3.6893	4.2694		1.7715	1.7715	5.1674	4.2064	3.9025	5.1674	4.2064	3.9025
H11	3.2099	2.1619	2.8733	1.0957	3.5357	2.8371	3.4878	4.1424	3.8399	1.7715		1.7630	4.4221	4.0839	3.1586	3.8747	3.0058	2.3297
H12	3.2099	2.1619	2.8733	1.0957	2.8371	3.5357	3.4878	4.1424	3.8399	1.7715	1.7630		3.8747	3.0058	2.3297	4.4221	4.0839	3.1586
H13	4.4155	3.4735	2.1724	4.1579	1.0950	2.7758	5.3982	4.4829	2.4540	5.1674	4.4221	3.8747		1.7735	1.7670	2.5765	3.7835	3.1257
H14	3.4817	2.7488	2.1830	3.4094	1.0945	3.4850	4.3004	3.6807	2.5087	4.2064	4.0839	3.0058	1.7735		1.7739	3.7835	4.3353	3.7858
H15	4.0593	2.8543	2.1886	2.8943	1.0957	2.7777	4.8273	4.5469	3.0677	3.9025	3.1586	2.3297	1.7670	1.7739		3.1257	3.7858	2.5802
H16	4.4155	3.4735	2.1724	4.1579	2.7758	1.0950	5.3982	4.4829	2.4540	5.1674	3.8747	4.4221	2.5765	3.7835	3.1257		1.7735	1.7670
H17	3.4817	2.7488	2.1830	3.4094	3.4850	1.0945	4.3004	3.6807	2.5087	4.2064	3.0058	4.0839	3.7835	4.3353	3.7858	1.7735		1.7739
H18	4.0593	2.8543	2.1886	2.8943	2.7777	1.0957	4.8273	4.5469	3.0677	3.9025	2.3297	3.1586	3.1257	3.7858	2.5802	1.7670	1.7739

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	121.005	C1	C2	C4	121.534
C2	C1	H7	121.823	C2	C1	H8	121.653
C2	C3	C5	111.822	C2	C3	C6	111.822
C2	C3	H9	106.904	C2	C4	H10	110.985
C2	C4	H11	111.204	C2	C4	H12	111.204
C3	C2	C4	117.461	C3	C5	H13	110.233
C3	C5	H14	111.104	C3	C5	H15	111.478
C3	C6	H16	110.233	C3	C6	H17	111.104
C3	C6	H18	111.478	C5	C3	C6	110.632
C5	C3	H9	107.706	C6	C3	H9	107.706
H7	C1	H8	116.524	H10	C4	H11	108.080
H10	C4	H12	108.080	H11	C4	H12	107.124
H13	C5	H14	108.189	H13	C5	H15	107.524
H14	C5	H15	108.177	H16	C6	H17	108.189
H16	C6	H18	107.524	H17	C6	H18	108.177

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.413
2	C	0.160
3	C	0.174
4	C	-0.634
5	C	-0.567
6	C	-0.567
7	H	0.139
8	H	0.137
9	H	0.138
10	H	0.159
11	H	0.165
12	H	0.165
13	H	0.155
14	H	0.165
15	H	0.153
16	H	0.155
17	H	0.165
18	H	0.153

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

	x	y	z	Total
	0.299	0.439	0.000	0.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.160	-0.855	0.000
y	-0.855	-39.881	0.000
z	0.000	0.000	-41.991

Traceless
	x	y	z
x	1.776	-0.855	0.000
y	-0.855	0.694	0.000
z	0.000	0.000	-2.470

Polar
3z²-r²	-4.941
x²-y²	0.721
xy	-0.855
xz	0.000
yz	0.000

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

	x	y	z
x	10.668	0.937	0.000
y	0.937	12.034	0.000
z	0.000	0.000	9.356

<r²> (average value of r²) Å²

<r²>	190.997
(<r²>)^1/2	13.820

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

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