CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-235.837347
Energy at 298.15K	-235.849641
HF Energy	-235.837347
Nuclear repulsion energy	244.253066

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3084	24.60
2	A'	3150	3006	18.80
3	A'	3141	2998	25.23
4	A'	3133	2990	32.51
5	A'	3126	2983	88.94
6	A'	3056	2917	33.01
7	A'	3053	2914	8.49
8	A'	3049	2910	20.64
9	A'	1735	1656	19.35
10	A'	1534	1464	12.20
11	A'	1527	1458	7.70
12	A'	1512	1443	15.59
13	A'	1464	1398	1.36
14	A'	1433	1367	5.86
15	A'	1424	1359	9.85
16	A'	1353	1292	3.10
17	A'	1323	1263	0.09
18	A'	1200	1145	2.46
19	A'	1120	1069	11.75
20	A'	1014	968	1.63
21	A'	977	932	0.77
22	A'	917	876	1.77
23	A'	743	709	1.24
24	A'	523	499	1.22
25	A'	443	423	0.79
26	A'	332	317	0.19
27	A'	276	264	0.49
28	A'	263	251	0.03
29	A"	3131	2988	20.74
30	A"	3121	2978	1.42
31	A"	3105	2963	28.08
32	A"	3050	2911	28.56
33	A"	1518	1449	0.13
34	A"	1508	1439	1.23
35	A"	1495	1427	12.89
36	A"	1409	1345	8.73
37	A"	1353	1291	1.30
38	A"	1141	1089	2.66
39	A"	1072	1023	0.34
40	A"	974	930	0.13
41	A"	935	893	4.41
42	A"	917	875	43.98
43	A"	747	713	0.88
44	A"	558	532	9.86
45	A"	262	250	0.05
46	A"	215	205	0.65
47	A"	161	154	0.17
48	A"	40	38	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36381.4 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 34722.4 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 mPW1PW91/6-311G*

A	B	C
0.14854	0.08360	0.08276

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	-1.810	0.000
C2	-0.063	-0.817	0.000
C3	-0.516	0.628	0.000
C4	1.413	-1.092	0.000
C5	-0.063	1.372	1.259
C6	-0.063	1.372	-1.259
H7	-0.642	-2.851	0.000
H8	-2.018	-1.620	0.000
H9	-1.612	0.616	0.000
H10	1.615	-2.163	0.000
H11	1.904	-0.661	-0.878
H12	1.904	-0.661	0.878
H13	-0.494	2.376	1.286
H14	-0.376	0.848	2.164
H15	1.023	1.485	1.293
H16	-0.494	2.376	-1.286
H17	-0.376	0.848	-2.164
H18	1.023	1.485	-1.293

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3316	2.4772	2.4699	3.5354	3.5354	1.0854	1.0855	2.5155	2.5887	3.1994	3.1994	4.4036	3.4755	4.0529	4.4036	3.4755	4.0529
C2	1.3316		1.5143	1.5020	2.5250	2.5250	2.1154	2.1137	2.1097	2.1518	2.1601	2.1601	3.4693	2.7481	2.8551	3.4693	2.7481	2.8551
C3	2.4772	1.5143		2.5847	1.5304	1.5304	3.4822	2.7045	1.0958	3.5120	2.8794	2.8794	2.1704	2.1798	2.1851	2.1704	2.1798	2.1851
C4	2.4699	1.5020	2.5847		3.1362	3.1362	2.7058	3.4722	3.4738	1.0905	1.0939	1.0939	4.1617	3.4128	2.9094	4.1617	3.4128	2.9094
C5	3.5354	2.5250	1.5304	3.1362		2.5174	4.4450	3.7896	2.1337	4.1111	3.5456	2.8552	1.0930	1.0922	1.0931	2.7697	3.4770	2.7757
C6	3.5354	2.5250	1.5304	3.1362	2.5174		4.4450	3.7896	2.1337	4.1111	2.8552	3.5456	2.7697	3.4770	2.7757	1.0930	1.0922	1.0931
H7	1.0854	2.1154	3.4822	2.7058	4.4450	4.4450		1.8465	3.6008	2.3595	3.4715	3.4715	5.3858	4.2940	4.8221	5.3858	4.2940	4.8221
H8	1.0855	2.1137	2.7045	3.4722	3.7896	3.7896	1.8465		2.2734	3.6736	4.1325	4.1325	4.4668	3.6705	4.5352	4.4668	3.6705	4.5352
H9	2.5155	2.1097	1.0958	3.4738	2.1337	2.1337	3.6008	2.2734		4.2588	3.8424	3.8424	2.4498	2.5028	3.0609	2.4498	2.5028	3.0609
H10	2.5887	2.1518	3.5120	1.0905	4.1111	4.1111	2.3595	3.6736	4.2588		1.7637	1.7637	5.1684	4.2089	3.9160	5.1684	4.2089	3.9160
H11	3.1994	2.1601	2.8794	1.0939	3.5456	2.8552	3.4715	4.1325	3.8424	1.7637		1.7554	4.4342	4.0903	3.1773	3.8918	3.0220	2.3572
H12	3.1994	2.1601	2.8794	1.0939	2.8552	3.5456	3.4715	4.1325	3.8424	1.7637	1.7554		3.8918	3.0220	2.3572	4.4342	4.0903	3.1773
H13	4.4036	3.4693	2.1704	4.1617	1.0930	2.7697	5.3858	4.4668	2.4498	5.1684	4.4342	3.8918		1.7667	1.7596	2.5727	3.7759	3.1223
H14	3.4755	2.7481	2.1798	3.4128	1.0922	3.4770	4.2940	3.6705	2.5028	4.2089	4.0903	3.0220	1.7667		1.7674	3.7759	4.3285	3.7837
H15	4.0529	2.8551	2.1851	2.9094	1.0931	2.7757	4.8221	4.5352	3.0609	3.9160	3.1773	2.3572	1.7596	1.7674		3.1223	3.7837	2.5858
H16	4.4036	3.4693	2.1704	4.1617	2.7697	1.0930	5.3858	4.4668	2.4498	5.1684	3.8918	4.4342	2.5727	3.7759	3.1223		1.7667	1.7596
H17	3.4755	2.7481	2.1798	3.4128	3.4770	1.0922	4.2940	3.6705	2.5028	4.2089	3.0220	4.0903	3.7759	4.3285	3.7837	1.7667		1.7674
H18	4.0529	2.8551	2.1851	2.9094	2.7757	1.0931	4.8221	4.5352	3.0609	3.9160	2.3572	3.1773	3.1223	3.7837	2.5858	1.7596	1.7674

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	120.885	C1	C2	C4	121.179
C2	C1	H7	121.812	C2	C1	H8	121.640
C2	C3	C5	112.051	C2	C3	C6	112.051
C2	C3	H9	106.755	C2	C4	H10	111.199
C2	C4	H11	111.668	C2	C4	H12	111.668
C3	C2	C4	117.935	C3	C5	H13	110.539
C3	C5	H14	111.342	C3	C5	H15	111.712
C3	C6	H16	110.539	C3	C6	H17	111.342
C3	C6	H18	111.712	C5	C3	C6	110.661
C5	C3	H9	107.516	C6	C3	H9	107.516
H7	C1	H8	116.547	H10	C4	H11	107.682
H10	C4	H12	107.682	H11	C4	H12	106.705
H13	C5	H14	107.904	H13	C5	H15	107.205
H14	C5	H15	107.959	H16	C6	H17	107.904
H16	C6	H18	107.205	H17	C6	H18	107.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.470
2	C	0.117
3	C	-0.326
4	C	-0.714
5	C	-0.645
6	C	-0.645
7	H	0.206
8	H	0.207
9	H	0.221
10	H	0.231
11	H	0.236
12	H	0.236
13	H	0.223
14	H	0.231
15	H	0.219
16	H	0.223
17	H	0.231
18	H	0.219

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

	x	y	z	Total
	0.263	0.361	0.000	0.446
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.881	-0.737	0.000
y	-0.737	-39.566	0.000
z	0.000	0.000	-41.809

Traceless
	x	y	z
x	1.807	-0.737	0.000
y	-0.737	0.779	0.000
z	0.000	0.000	-2.586

Polar
3z²-r²	-5.171
x²-y²	0.685
xy	-0.737
xz	0.000
yz	0.000

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

	x	y	z
x	10.187	0.850	0.000
y	0.850	11.518	0.000
z	0.000	0.000	8.424

<r²> (average value of r²) Å²

<r²>	190.102
(<r²>)^1/2	13.788

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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