CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-235.869548
Energy at 298.15K	-235.881820
HF Energy	-235.869548
Nuclear repulsion energy	242.939412

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 B3LYPultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3099	22.33
2	A'	3145	3021	11.54
3	A'	3126	3003	24.54
4	A'	3118	2996	30.34
5	A'	3111	2989	78.07
6	A'	3043	2924	31.03
7	A'	3036	2917	3.76
8	A'	3033	2914	23.69
9	A'	1728	1660	13.89
10	A'	1526	1466	5.39
11	A'	1520	1461	5.88
12	A'	1508	1449	9.10
13	A'	1465	1408	0.59
14	A'	1431	1375	1.59
15	A'	1422	1366	5.69
16	A'	1350	1297	4.85
17	A'	1308	1257	0.58
18	A'	1194	1147	2.66
19	A'	1117	1074	11.85
20	A'	1015	975	1.53
21	A'	967	929	0.73
22	A'	899	864	1.41
23	A'	730	702	1.16
24	A'	522	501	1.16
25	A'	445	428	1.00
26	A'	331	318	0.20
27	A'	278	267	0.43
28	A'	253	244	0.13
29	A"	3116	2994	20.30
30	A"	3106	2984	1.37
31	A"	3088	2967	27.09
32	A"	3038	2919	24.69
33	A"	1512	1453	0.22
34	A"	1503	1444	0.57
35	A"	1491	1432	6.87
36	A"	1408	1353	2.88
37	A"	1350	1297	3.16
38	A"	1125	1081	1.83
39	A"	1070	1028	1.11
40	A"	966	928	0.01
41	A"	934	897	7.24
42	A"	924	888	29.97
43	A"	744	714	0.43
44	A"	553	532	6.00
45	A"	258	248	0.01
46	A"	213	205	0.32
47	A"	175	168	0.17
48	A"	43	41	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36231.8 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34811.5 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 B3LYPultrafine/6-31G**

A	B	C
0.14690	0.08249	0.08174

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.957	-1.818	0.000
C2	-0.064	-0.823	0.000
C3	-0.516	0.633	0.000
C4	1.421	-1.106	0.000
C5	-0.064	1.383	1.268
C6	-0.064	1.383	-1.268
H7	-0.652	-2.861	0.000
H8	-2.026	-1.625	0.000
H9	-1.614	0.622	0.000
H10	1.616	-2.182	0.000
H11	1.914	-0.675	-0.879
H12	1.914	-0.675	0.879
H13	-0.483	2.395	1.284
H14	-0.393	0.864	2.173
H15	1.027	1.481	1.312
H16	-0.483	2.395	-1.284
H17	-0.393	0.864	-2.173
H18	1.027	1.481	-1.312

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3368	2.4897	2.4817	3.5564	3.5564	1.0869	1.0869	2.5266	2.5984	3.2123	3.2123	4.4290	3.4977	4.0662	4.4290	3.4977	4.0662
C2	1.3368		1.5241	1.5114	2.5440	2.5440	2.1215	2.1204	2.1189	2.1607	2.1694	2.1694	3.4895	2.7709	2.8664	3.4895	2.7709	2.8664
C3	2.4897	1.5241		2.6029	1.5409	1.5409	3.4964	2.7165	1.0977	3.5308	2.8963	2.8963	2.1805	2.1892	2.1952	2.1805	2.1892	2.1952
C4	2.4817	1.5114	2.6029		3.1634	3.1634	2.7160	3.4862	3.4922	1.0931	1.0964	1.0964	4.1871	3.4491	2.9274	4.1871	3.4491	2.9274
C5	3.5564	2.5440	1.5409	3.1634		2.5354	4.4681	3.8090	2.1420	4.1395	3.5717	2.8806	1.0954	1.0946	1.0954	2.7771	3.4956	2.8019
C6	3.5564	2.5440	1.5409	3.1634	2.5354		4.4681	3.8090	2.1420	4.1395	2.8806	3.5717	2.7771	3.4956	2.8019	1.0954	1.0946	1.0954
H7	1.0869	2.1215	3.4964	2.7160	4.4681	4.4681		1.8482	3.6134	2.3678	3.4836	3.4836	5.4128	4.3206	4.8364	5.4128	4.3206	4.8364
H8	1.0869	2.1204	2.7165	3.4862	3.8090	3.8090	1.8482		2.2849	3.6848	4.1475	4.1475	4.4932	3.6863	4.5485	4.4932	3.6863	4.5485
H9	2.5266	2.1189	1.0977	3.4922	2.1420	2.1420	3.6134	2.2849		4.2770	3.8600	3.8600	2.4634	2.5045	3.0705	2.4634	2.5045	3.0705
H10	2.5984	2.1607	3.5308	1.0931	4.1395	4.1395	2.3678	3.6848	4.2770		1.7696	1.7696	5.1962	4.2471	3.9349	5.1962	4.2471	3.9349
H11	3.2123	2.1694	2.8963	1.0964	3.5717	2.8806	3.4836	4.1475	3.8600	1.7696		1.7587	4.4556	4.1245	3.1996	3.9160	3.0604	2.3715
H12	3.2123	2.1694	2.8963	1.0964	2.8806	3.5717	3.4836	4.1475	3.8600	1.7696	1.7587		3.9160	3.0604	2.3715	4.4556	4.1245	3.1996
H13	4.4290	3.4895	2.1805	4.1871	1.0954	2.7771	5.4128	4.4932	2.4634	5.1962	4.4556	3.9160		1.7723	1.7650	2.5687	3.7825	3.1390
H14	3.4977	2.7709	2.1892	3.4491	1.0946	3.4956	4.3206	3.6863	2.5045	4.2471	4.1245	3.0604	1.7723		1.7715	3.7825	4.3469	3.8133
H15	4.0662	2.8664	2.1952	2.9274	1.0954	2.8019	4.8364	4.5485	3.0705	3.9349	3.1996	2.3715	1.7650	1.7715		3.1390	3.8133	2.6232
H16	4.4290	3.4895	2.1805	4.1871	2.7771	1.0954	5.4128	4.4932	2.4634	5.1962	3.9160	4.4556	2.5687	3.7825	3.1390		1.7723	1.7650
H17	3.4977	2.7709	2.1892	3.4491	3.4956	1.0946	4.3206	3.6863	2.5045	4.2471	3.0604	4.1245	3.7825	4.3469	3.8133	1.7723		1.7715
H18	4.0662	2.8664	2.1952	2.9274	2.8019	1.0954	4.8364	4.5485	3.0705	3.9349	2.3715	3.1996	3.1390	3.8133	2.6232	1.7650	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	120.830	C1	C2	C4	121.101
C2	C1	H7	121.820	C2	C1	H8	121.710
C2	C3	C5	112.201	C2	C3	C6	112.201
C2	C3	H9	106.705	C2	C4	H10	111.097
C2	C4	H11	111.592	C2	C4	H12	111.592
C3	C2	C4	118.069	C3	C5	H13	110.467
C3	C5	H14	111.206	C3	C5	H15	111.634
C3	C6	H16	110.467	C3	C6	H17	111.206
C3	C6	H18	111.634	C5	C3	C6	110.709
C5	C3	H9	107.350	C6	C3	H9	107.350
H7	C1	H8	116.470	H10	C4	H11	107.845
H10	C4	H12	107.845	H11	C4	H12	106.651
H13	C5	H14	108.048	H13	C5	H15	107.345
H14	C5	H15	107.978	H16	C6	H17	108.048
H16	C6	H18	107.345	H17	C6	H18	107.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.295
2	C	0.188
3	C	-0.109
4	C	-0.371
5	C	-0.311
6	C	-0.311
7	H	0.084
8	H	0.085
9	H	0.087
10	H	0.108
11	H	0.114
12	H	0.114
13	H	0.100
14	H	0.107
15	H	0.101
16	H	0.100
17	H	0.107
18	H	0.101

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

	x	y	z	Total
	0.296	0.385	0.000	0.485
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.776	-0.662	0.000
y	-0.662	-39.455	0.000
z	0.000	0.000	-41.015

Traceless
	x	y	z
x	1.459	-0.662	0.000
y	-0.662	0.440	0.000
z	0.000	0.000	-1.899

Polar
3z²-r²	-3.799
x²-y²	0.679
xy	-0.662
xz	0.000
yz	0.000

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

	x	y	z
x	9.752	0.784	0.000
y	0.784	11.087	0.000
z	0.000	0.000	7.721

<r²> (average value of r²) Å²

<r²>	191.889
(<r²>)^1/2	13.852

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G**

States and conformations

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