CCCBDB calculation results Page

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

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-234.592407
Energy at 298.15K	-234.604621
HF Energy	-234.592407
Nuclear repulsion energy	242.755656

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 TPSSh/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3102	23.54
2	A'	3135	3028	13.83
3	A'	3117	3010	38.91
4	A'	3113	3006	13.93
5	A'	3106	2999	78.74
6	A'	3044	2939	3.83
7	A'	3040	2936	32.61
8	A'	3032	2928	13.43
9	A'	1708	1649	11.63
10	A'	1577	1523	13.11
11	A'	1572	1518	4.61
12	A'	1558	1504	11.22
13	A'	1499	1448	0.14
14	A'	1461	1411	6.12
15	A'	1446	1397	9.12
16	A'	1365	1318	4.22
17	A'	1306	1262	0.91
18	A'	1209	1168	3.32
19	A'	1137	1098	16.82
20	A'	1039	1003	1.53
21	A'	961	928	0.74
22	A'	887	856	1.64
23	A'	718	694	1.22
24	A'	508	491	1.98
25	A'	432	417	0.44
26	A'	323	312	0.31
27	A'	271	262	0.23
28	A'	258	249	0.25
29	A"	3111	3005	20.27
30	A"	3100	2994	2.41
31	A"	3081	2976	26.26
32	A"	3036	2932	22.79
33	A"	1566	1512	0.69
34	A"	1555	1502	0.99
35	A"	1544	1491	10.00
36	A"	1439	1389	5.53
37	A"	1363	1316	1.82
38	A"	1127	1089	1.86
39	A"	1090	1052	3.47
40	A"	977	943	0.84
41	A"	953	920	6.18
42	A"	937	904	48.37
43	A"	746	720	0.62
44	A"	542	523	9.37
45	A"	268	259	0.05
46	A"	207	200	0.85
47	A"	169	163	0.32
48	A"	24	23	0.08

Unscaled Zero Point Vibrational Energy (zpe) 36432.8 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 35183.2 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 TPSSh/3-21G*

A	B	C
0.14628	0.08290	0.08195

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.764	-1.077	0.000
C2	-0.489	-0.666	0.000
C3	-0.137	0.820	0.000
C4	0.664	-1.656	0.000
C5	0.664	1.207	1.270
C6	0.664	1.207	-1.270
H7	-2.027	-2.132	0.000
H8	-2.589	-0.367	0.000
H9	-1.080	1.384	0.000
H10	0.288	-2.686	0.000
H11	1.298	-1.520	-0.887
H12	1.298	-1.520	0.887
H13	0.847	2.290	1.284
H14	0.111	0.931	2.176
H15	1.636	0.697	1.280
H16	0.847	2.290	-1.284
H17	0.111	0.931	-2.176
H18	1.636	0.697	-1.280

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3397	2.4986	2.4967	3.5670	3.5670	1.0879	1.0880	2.5541	2.6080	3.2189	3.2189	4.4495	3.5043	4.0428	4.4495	3.5043	4.0428
C2	1.3397		1.5272	1.5195	2.5399	2.5399	2.1247	2.1218	2.1346	2.1634	2.1698	2.1698	3.4888	2.7650	2.8306	3.4888	2.7650	2.8306
C3	2.4986	1.5272		2.6024	1.5506	1.5506	3.5050	2.7244	1.0996	3.5310	2.8845	2.8845	2.1859	2.1926	2.1904	2.1859	2.1926	2.1904
C4	2.4967	1.5195	2.6024		3.1320	3.1320	2.7330	3.4995	3.5057	1.0959	1.0987	1.0987	4.1535	3.4253	2.8496	4.1535	3.4253	2.8496
C5	3.5670	2.5399	1.5506	3.1320		2.5393	4.4726	3.8310	2.1652	4.1115	3.5338	2.8255	1.0980	1.0969	1.0974	2.7798	3.5004	2.7760
C6	3.5670	2.5399	1.5506	3.1320	2.5393		4.4726	3.8310	2.1652	4.1115	2.8255	3.5338	2.7798	3.5004	2.7760	1.0980	1.0969	1.0974
H7	1.0879	2.1247	3.5050	2.7330	4.4726	4.4726		1.8522	3.6418	2.3804	3.4954	3.4954	5.4278	4.3229	4.8020	5.4278	4.3229	4.8020
H8	1.0880	2.1218	2.7244	3.4995	3.8310	3.8310	1.8522		2.3120	3.6952	4.1506	4.1506	4.5296	3.7029	4.5414	4.5296	3.7029	4.5414
H9	2.5541	2.1346	1.0996	3.5057	2.1652	2.1652	3.6418	2.3120		4.2941	3.8575	3.8575	2.4868	2.5218	3.0808	2.4868	2.5218	3.0808
H10	2.6080	2.1634	3.5310	1.0959	4.1115	4.1115	2.3804	3.6952	4.2941		1.7792	1.7792	5.1684	4.2242	3.8596	5.1684	4.2242	3.8596
H11	3.2189	2.1698	2.8845	1.0987	3.5338	2.8255	3.4954	4.1506	3.8575	1.7792		1.7739	4.4078	4.0982	3.1185	3.8565	3.0127	2.2766
H12	3.2189	2.1698	2.8845	1.0987	2.8255	3.5338	3.4954	4.1506	3.8575	1.7792	1.7739		3.8565	3.0127	2.2766	4.4078	4.0982	3.1185
H13	4.4495	3.4888	2.1859	4.1535	1.0980	2.7798	5.4278	4.5296	2.4868	5.1684	4.4078	3.8565		1.7839	1.7773	2.5683	3.7892	3.1201
H14	3.5043	2.7650	2.1926	3.4253	1.0969	3.5004	4.3229	3.7029	2.5218	4.2242	4.0982	3.0127	1.7839		1.7837	3.7892	4.3514	3.7846
H15	4.0428	2.8306	2.1904	2.8496	1.0974	2.7760	4.8020	4.5414	3.0808	3.8596	3.1185	2.2766	1.7773	1.7837		3.1201	3.7846	2.5605
H16	4.4495	3.4888	2.1859	4.1535	2.7798	1.0980	5.4278	4.5296	2.4868	5.1684	3.8565	4.4078	2.5683	3.7892	3.1201		1.7839	1.7773
H17	3.5043	2.7650	2.1926	3.4253	3.5004	1.0969	4.3229	3.7029	2.5218	4.2242	3.0127	4.0982	3.7892	4.3514	3.7846	1.7839		1.7837
H18	4.0428	2.8306	2.1904	2.8496	2.7760	1.0974	4.8020	4.5414	3.0808	3.8596	2.2766	3.1185	3.1201	3.7846	2.5605	1.7773	1.7837

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	121.132	C1	C2	C4	121.537
C2	C1	H7	121.798	C2	C1	H8	121.506
C2	C3	C5	111.223	C2	C3	C6	111.223
C2	C3	H9	107.594	C2	C4	H10	110.577
C2	C4	H11	110.914	C2	C4	H12	110.914
C3	C2	C4	117.331	C3	C5	H13	110.063
C3	C5	H14	110.663	C3	C5	H15	110.456
C3	C6	H16	110.063	C3	C6	H17	110.663
C3	C6	H18	110.456	C5	C3	C6	109.937
C5	C3	H9	108.375	C6	C3	H9	108.375
H7	C1	H8	116.696	H10	C4	H11	108.331
H10	C4	H12	108.331	H11	C4	H12	107.664
H13	C5	H14	108.729	H13	C5	H15	108.100
H14	C5	H15	108.765	H16	C6	H17	108.729
H16	C6	H18	108.100	H17	C6	H18	108.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.406
2	C	0.056
3	C	-0.339
4	C	-0.629
5	C	-0.557
6	C	-0.557
7	H	0.188
8	H	0.189
9	H	0.215
10	H	0.210
11	H	0.213
12	H	0.213
13	H	0.199
14	H	0.207
15	H	0.196
16	H	0.199
17	H	0.207
18	H	0.196

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

	x	y	z	Total
	0.431	0.164	0.000	0.461
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.268	0.987	0.000
y	0.987	9.506	0.000
z	0.000	0.000	7.107

<r²> (average value of r²) Å²

<r²>	191.390
(<r²>)^1/2	13.834

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

using model chemistry: TPSSh/3-21G*

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: TPSSh/3-21G*

States and conformations

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