CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-235.876002
Energy at 298.15K	-235.888295
HF Energy	-235.876002
Nuclear repulsion energy	244.715329

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3100	17.91
2	A'	3149	3020	11.01
3	A'	3138	3010	19.86
4	A'	3128	3000	27.35
5	A'	3121	2993	68.13
6	A'	3051	2927	33.91
7	A'	3049	2924	1.67
8	A'	3045	2921	18.00
9	A'	1727	1657	23.10
10	A'	1513	1451	8.91
11	A'	1505	1444	6.75
12	A'	1491	1430	14.69
13	A'	1451	1392	0.71
14	A'	1416	1358	4.05
15	A'	1407	1350	9.82
16	A'	1342	1287	2.85
17	A'	1315	1262	0.07
18	A'	1193	1145	2.01
19	A'	1112	1067	10.71
20	A'	1007	966	1.67
21	A'	970	931	1.00
22	A'	912	875	1.74
23	A'	740	710	1.32
24	A'	521	499	1.12
25	A'	438	421	0.89
26	A'	329	315	0.21
27	A'	273	262	0.54
28	A'	249	239	0.03
29	A"	3126	2999	16.66
30	A"	3116	2989	0.51
31	A"	3100	2974	19.47
32	A"	3047	2922	24.69
33	A"	1496	1435	0.02
34	A"	1488	1428	0.86
35	A"	1474	1413	9.51
36	A"	1393	1337	7.07
37	A"	1346	1291	1.80
38	A"	1135	1088	2.50
39	A"	1064	1021	0.31
40	A"	969	930	0.12
41	A"	935	897	35.71
42	A"	927	889	6.23
43	A"	748	718	0.78
44	A"	559	536	8.85
45	A"	253	242	0.13
46	A"	213	204	0.43
47	A"	162	156	0.10
48	A"	49	47	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36211.3 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 34733.8 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/cc-pVTZ

A	B	C
0.14915	0.08387	0.08306

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-1.806	0.000
C2	-0.063	-0.815	0.000
C3	-0.515	0.627	0.000
C4	1.410	-1.093	0.000
C5	-0.063	1.371	1.257
C6	-0.063	1.371	-1.257
H7	-0.639	-2.844	0.000
H8	-2.014	-1.613	0.000
H9	-1.608	0.612	0.000
H10	1.605	-2.163	0.000
H11	1.899	-0.662	-0.876
H12	1.899	-0.662	0.876
H13	-0.484	2.377	1.275
H14	-0.386	0.852	2.160
H15	1.023	1.471	1.294
H16	-0.484	2.377	-1.275
H17	-0.386	0.852	-2.160
H18	1.023	1.471	-1.294

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3287	2.4718	2.4642	3.5291	3.5291	1.0829	1.0830	2.5061	2.5782	3.1912	3.1912	4.3975	3.4714	4.0371	4.3975	3.4714	4.0371
C2	1.3287		1.5115	1.4993	2.5214	2.5214	2.1088	2.1074	2.1027	2.1449	2.1542	2.1542	3.4628	2.7480	2.8424	3.4628	2.7480	2.8424
C3	2.4718	1.5115		2.5814	1.5285	1.5285	3.4734	2.6954	1.0932	3.5045	2.8730	2.8730	2.1650	2.1758	2.1792	2.1650	2.1758	2.1792
C4	2.4642	1.4993	2.5814		3.1334	3.1334	2.6955	3.4634	3.4659	1.0884	1.0920	1.0920	4.1534	3.4169	2.8977	4.1534	3.4169	2.8977
C5	3.5291	2.5214	1.5285	3.1334		2.5141	4.4353	3.7795	2.1311	4.1051	3.5398	2.8502	1.0909	1.0901	1.0911	2.7570	3.4714	2.7743
C6	3.5291	2.5214	1.5285	3.1334	2.5141		4.4353	3.7795	2.1311	4.1051	2.8502	3.5398	2.7570	3.4714	2.7743	1.0909	1.0901	1.0911
H7	1.0829	2.1088	3.4734	2.6955	4.4353	4.4353		1.8457	3.5887	2.3446	3.4597	3.4597	5.3763	4.2887	4.8012	5.3763	4.2887	4.8012
H8	1.0830	2.1074	2.6954	3.4634	3.7795	3.7795	1.8457		2.2611	3.6605	4.1208	4.1208	4.4589	3.6598	4.5170	4.4589	3.6598	4.5170
H9	2.5061	2.1027	1.0932	3.4659	2.1311	2.1311	3.5887	2.2611		4.2453	3.8320	3.8320	2.4503	2.4936	3.0547	2.4503	2.4936	3.0547
H10	2.5782	2.1449	3.5045	1.0884	4.1051	4.1051	2.3446	3.6605	4.2453		1.7635	1.7635	5.1579	4.2101	3.9016	5.1579	4.2101	3.9016
H11	3.1912	2.1542	2.8730	1.0920	3.5398	2.8502	3.4597	4.1208	3.8320	1.7635		1.7528	4.4202	4.0905	3.1664	3.8818	3.0264	2.3430
H12	3.1912	2.1542	2.8730	1.0920	2.8502	3.5398	3.4597	4.1208	3.8320	1.7635	1.7528		3.8818	3.0264	2.3430	4.4202	4.0905	3.1664
H13	4.3975	3.4628	2.1650	4.1534	1.0909	2.7570	5.3763	4.4589	2.4503	5.1579	4.4202	3.8818		1.7656	1.7580	2.5500	3.7596	3.1128
H14	3.4714	2.7480	2.1758	3.4169	1.0901	3.4714	4.2887	3.6598	2.4936	4.2101	4.0905	3.0264	1.7656		1.7653	3.7596	4.3206	3.7812
H15	4.0371	2.8424	2.1792	2.8977	1.0911	2.7743	4.8012	4.5170	3.0547	3.9016	3.1664	2.3430	1.7580	1.7653		3.1128	3.7812	2.5879
H16	4.3975	3.4628	2.1650	4.1534	2.7570	1.0909	5.3763	4.4589	2.4503	5.1579	3.8818	4.4202	2.5500	3.7596	3.1128		1.7656	1.7580
H17	3.4714	2.7480	2.1758	3.4169	3.4714	1.0901	4.2887	3.6598	2.4936	4.2101	3.0264	4.0905	3.7596	4.3206	3.7812	1.7656		1.7653
H18	4.0371	2.8424	2.1792	2.8977	2.7743	1.0911	4.8012	4.5170	3.0547	3.9016	2.3430	3.1664	3.1128	3.7812	2.5879	1.7580	1.7653

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	120.847	C1	C2	C4	121.109
C2	C1	H7	121.620	C2	C1	H8	121.482
C2	C3	C5	112.073	C2	C3	C6	112.073
C2	C3	H9	106.558	C2	C4	H10	110.966
C2	C4	H11	111.504	C2	C4	H12	111.504
C3	C2	C4	118.044	C3	C5	H13	110.372
C3	C5	H14	111.283	C3	C5	H15	111.502
C3	C6	H16	110.372	C3	C6	H17	111.283
C3	C6	H18	111.502	C5	C3	C6	110.654
C5	C3	H9	107.596	C6	C3	H9	107.596
H7	C1	H8	116.899	H10	C4	H11	107.959
H10	C4	H12	107.959	H11	C4	H12	106.752
H13	C5	H14	108.104	H13	C5	H15	107.361
H14	C5	H15	108.065	H16	C6	H17	108.104
H16	C6	H18	107.361	H17	C6	H18	108.065

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.273
2	C	0.038
3	C	-0.031
4	C	-0.253
5	C	-0.265
6	C	-0.265
7	H	0.094
8	H	0.093
9	H	0.070
10	H	0.089
11	H	0.091
12	H	0.091
13	H	0.085
14	H	0.093
15	H	0.083
16	H	0.085
17	H	0.093
18	H	0.083

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

	x	y	z	Total
	0.285	0.413	0.000	0.502
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.901	-0.778	0.000
y	-0.778	-39.681	0.000
z	0.000	0.000	-41.527

Traceless
	x	y	z
x	1.703	-0.778	0.000
y	-0.778	0.533	0.000
z	0.000	0.000	-2.236

Polar
3z²-r²	-4.471
x²-y²	0.780
xy	-0.778
xz	0.000
yz	0.000

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

	x	y	z
x	10.767	0.787	0.000
y	0.787	12.155	0.000
z	0.000	0.000	9.228

<r²> (average value of r²) Å²

<r²>	189.440
(<r²>)^1/2	13.764

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

using model chemistry: mPW1PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

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