CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-41.042289
Energy at 298.15K	-41.054473
HF Energy	-41.042289
Nuclear repulsion energy	134.664776

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3114	40.73
2	A'	3135	3036	21.51
3	A'	3124	3026	64.52
4	A'	3118	3020	54.49
5	A'	3112	3014	146.74
6	A'	3039	2943	11.03
7	A'	3030	2934	61.38
8	A'	3025	2929	18.89
9	A'	1699	1645	22.89
10	A'	1523	1475	14.23
11	A'	1517	1469	7.70
12	A'	1505	1458	16.62
13	A'	1462	1415	0.65
14	A'	1433	1387	7.94
15	A'	1425	1380	11.14
16	A'	1345	1303	4.72
17	A'	1315	1274	0.70
18	A'	1191	1153	4.82
19	A'	1111	1076	20.48
20	A'	1009	977	2.17
21	A'	965	934	0.40
22	A'	897	869	1.33
23	A'	720	697	1.30
24	A'	515	498	1.67
25	A'	428	414	0.58
26	A'	326	316	0.46
27	A'	272	264	0.42
28	A'	248	240	0.04
29	A"	3113	3014	28.71
30	A"	3105	3007	12.57
31	A"	3089	2991	49.96
32	A"	3024	2929	45.00
33	A"	1510	1462	0.28
34	A"	1503	1456	0.84
35	A"	1491	1444	15.64
36	A"	1412	1368	8.03
37	A"	1343	1301	1.47
38	A"	1125	1090	3.90
39	A"	1069	1035	4.59
40	A"	970	940	4.09
41	A"	964	933	90.33
42	A"	936	906	0.02
43	A"	736	712	0.40
44	A"	539	522	9.93
45	A"	250	242	0.26
46	A"	209	203	0.68
47	A"	159	154	0.35
48	A"	50	49	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36149.9 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 35007.6 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 B3LYP/CEP-31G

A	B	C
0.14299	0.08040	0.07936

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.974	-1.855	0.000
C2	-0.063	-0.830	0.000
C3	-0.532	0.640	0.000
C4	1.445	-1.112	0.000
C5	-0.063	1.402	1.281
C6	-0.063	1.402	-1.281
H7	-0.664	-2.905	0.000
H8	-2.053	-1.660	0.000
H9	-1.637	0.631	0.000
H10	1.644	-2.196	0.000
H11	1.938	-0.676	-0.889
H12	1.938	-0.676	0.889
H13	-0.485	2.423	1.295
H14	-0.390	0.881	2.198
H15	1.037	1.497	1.313
H16	-0.485	2.423	-1.295
H17	-0.390	0.881	-2.198
H18	1.037	1.497	-1.313

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3711	2.5335	2.5308	3.6162	3.6162	1.0955	1.0960	2.5726	2.6404	3.2648	3.2648	4.4963	3.5578	4.1236	4.4963	3.5578	4.1236
C2	1.3711		1.5433	1.5343	2.5736	2.5736	2.1604	2.1561	2.1481	2.1864	2.1948	2.1948	3.5270	2.8049	2.8898	3.5270	2.8049	2.8898
C3	2.5335	1.5433		2.6421	1.5626	1.5626	3.5477	2.7575	1.1054	3.5752	2.9368	2.9368	2.2042	2.2158	2.2187	2.2042	2.2158	2.2187
C4	2.5308	1.5343	2.6421		3.1995	3.1995	2.7683	3.5408	3.5416	1.1023	1.1057	1.1057	4.2312	3.4891	2.9495	4.2312	3.4891	2.9495
C5	3.6162	2.5736	1.5626	3.1995		2.5619	4.5337	3.8702	2.1714	4.1837	3.6098	2.9115	1.1052	1.1042	1.1047	2.8028	3.5330	2.8196
C6	3.6162	2.5736	1.5626	3.1995	2.5619		4.5337	3.8702	2.1714	4.1837	2.9115	3.6098	2.8028	3.5330	2.8196	1.1052	1.1042	1.1047
H7	1.0955	2.1604	3.5477	2.7683	4.5337	4.5337		1.8652	3.6678	2.4143	3.5395	3.5395	5.4865	4.3868	4.8988	5.4865	4.3868	4.8988
H8	1.0960	2.1561	2.7575	3.5408	3.8702	3.8702	1.8652		2.3286	3.7355	4.2054	4.2054	4.5618	3.7491	4.6089	4.5618	3.7491	4.6089
H9	2.5726	2.1481	1.1054	3.5416	2.1714	2.1714	3.6678	2.3286		4.3317	3.9095	3.9095	2.4934	2.5398	3.1032	2.4934	2.5398	3.1032
H10	2.6404	2.1864	3.5752	1.1023	4.1837	4.1837	2.4143	3.7355	4.3317		1.7852	1.7852	5.2490	4.2943	3.9667	5.2490	4.2943	3.9667
H11	3.2648	2.1948	2.9368	1.1057	3.6098	2.9115	3.5395	4.2054	3.9095	1.7852		1.7774	4.4996	4.1682	3.2225	3.9553	3.0920	2.3906
H12	3.2648	2.1948	2.9368	1.1057	2.9115	3.6098	3.5395	4.2054	3.9095	1.7852	1.7774		3.9553	3.0920	2.3906	4.4996	4.1682	3.2225
H13	4.4963	3.5270	2.2042	4.2312	1.1052	2.8028	5.4865	4.5618	2.4934	5.2490	4.4996	3.9553		1.7897	1.7821	2.5895	3.8193	3.1588
H14	3.5578	2.8049	2.2158	3.4891	1.1042	3.5330	4.3868	3.7491	2.5398	4.2943	4.1682	3.0920	1.7897		1.7885	3.8193	4.3962	3.8402
H15	4.1236	2.8898	2.2187	2.9495	1.1047	2.8196	4.8988	4.6089	3.1032	3.9667	3.2225	2.3906	1.7821	1.7885		3.1588	3.8402	2.6270
H16	4.4963	3.5270	2.2042	4.2312	2.8028	1.1052	5.4865	4.5618	2.4934	5.2490	3.9553	4.4996	2.5895	3.8193	3.1588		1.7897	1.7821
H17	3.5578	2.8049	2.2158	3.4891	3.5330	1.1042	4.3868	3.7491	2.5398	4.2943	3.0920	4.1682	3.8193	4.3962	3.8402	1.7897		1.7885
H18	4.1236	2.8898	2.2187	2.9495	2.8196	1.1047	4.8988	4.6089	3.1032	3.9667	2.3906	3.2225	3.1588	3.8402	2.6270	1.7821	1.7885

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	120.643	C1	C2	C4	121.060
C2	C1	H7	121.892	C2	C1	H8	121.441
C2	C3	C5	111.913	C2	C3	C6	111.913
C2	C3	H9	107.234	C2	C4	H10	110.982
C2	C4	H11	111.444	C2	C4	H12	111.444
C3	C2	C4	118.297	C3	C5	H13	110.248
C3	C5	H14	111.219	C3	C5	H15	111.418
C3	C6	H16	110.248	C3	C6	H17	111.219
C3	C6	H18	111.418	C5	C3	C6	110.123
C5	C3	H9	107.718	C6	C3	H9	107.718
H7	C1	H8	116.667	H10	C4	H11	107.903
H10	C4	H12	107.903	H11	C4	H12	106.973
H13	C5	H14	108.198	H13	C5	H15	107.491
H14	C5	H15	108.127	H16	C6	H17	108.198
H16	C6	H18	107.491	H17	C6	H18	108.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.735
2	C	0.405
3	C	-0.020
4	C	-0.545
5	C	-0.533
6	C	-0.533
7	H	0.213
8	H	0.204
9	H	0.158
10	H	0.174
11	H	0.148
12	H	0.148
13	H	0.152
14	H	0.168
15	H	0.138
16	H	0.152
17	H	0.168
18	H	0.138

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

	x	y	z	Total
	0.335	0.484	0.000	0.589
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.371	-0.984	0.000
y	-0.984	-39.344	0.000
z	0.000	0.000	-41.487

Traceless
	x	y	z
x	2.045	-0.984	0.000
y	-0.984	0.585	0.000
z	0.000	0.000	-2.630

Polar
3z²-r²	-5.259
x²-y²	0.973
xy	-0.984
xz	0.000
yz	0.000

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

	x	y	z
x	9.684	1.162	0.000
y	1.162	11.043	0.000
z	0.000	0.000	7.755

<r²> (average value of r²) Å²

<r²>	163.740
(<r²>)^1/2	12.796

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

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