CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-235.511459
Energy at 298.15K	-235.523492
HF Energy	-235.511459
Nuclear repulsion energy	241.987551

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3139	19.05
2	A'	3065	3047	26.24
3	A'	3063	3045	1.86
4	A'	3055	3037	22.65
5	A'	3046	3028	60.56
6	A'	2968	2951	31.35
7	A'	2961	2944	3.63
8	A'	2958	2941	24.53
9	A'	1669	1659	16.52
10	A'	1435	1427	7.64
11	A'	1424	1416	6.13
12	A'	1410	1402	12.86
13	A'	1374	1366	0.66
14	A'	1346	1338	1.87
15	A'	1337	1329	6.91
16	A'	1280	1273	3.24
17	A'	1259	1252	0.32
18	A'	1140	1133	2.28
19	A'	1064	1058	11.98
20	A'	959	954	2.24
21	A'	934	929	0.93
22	A'	886	881	2.05
23	A'	721	717	1.48
24	A'	505	502	1.30
25	A'	422	419	0.88
26	A'	320	318	0.24
27	A'	270	269	0.60
28	A'	246	244	0.02
29	A"	3054	3036	16.67
30	A"	3042	3024	0.07
31	A"	3022	3004	17.80
32	A"	2964	2947	25.50
33	A"	1415	1407	0.04
34	A"	1408	1400	0.53
35	A"	1392	1383	8.29
36	A"	1324	1316	4.05
37	A"	1284	1277	3.58
38	A"	1095	1089	2.21
39	A"	1012	1006	0.31
40	A"	931	926	0.32
41	A"	891	886	2.13
42	A"	873	868	29.27
43	A"	714	710	0.53
44	A"	534	531	7.47
45	A"	246	245	0.04
46	A"	209	208	0.36
47	A"	157	156	0.23
48	A"	41	41	0.19

Unscaled Zero Point Vibrational Energy (zpe) 34941.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34738.5 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 PBEPBE/cc-pVDZ

A	B	C
0.14606	0.08224	0.08137

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.963	-1.826	0.000
C2	-0.063	-0.822	0.000
C3	-0.517	0.634	0.000
C4	1.421	-1.102	0.000
C5	-0.063	1.383	1.268
C6	-0.063	1.383	-1.268
H7	-0.648	-2.881	0.000
H8	-2.046	-1.625	0.000
H9	-1.629	0.618	0.000
H10	1.625	-2.190	0.000
H11	1.922	-0.662	-0.889
H12	1.922	-0.662	0.889
H13	-0.485	2.409	1.287
H14	-0.393	0.858	2.187
H15	1.042	1.482	1.311
H16	-0.485	2.409	-1.287
H17	-0.393	0.858	-2.187
H18	1.042	1.482	-1.311

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3488	2.5005	2.4918	3.5657	3.5657	1.1013	1.1014	2.5332	2.6129	3.2351	3.2351	4.4514	3.5086	4.0843	4.4514	3.5086	4.0843
C2	1.3488		1.5252	1.5102	2.5430	2.5430	2.1413	2.1399	2.1275	2.1722	2.1802	2.1802	3.5026	2.7772	2.8714	3.5026	2.7772	2.8714
C3	2.5005	1.5252		2.6022	1.5407	1.5407	3.5182	2.7284	1.1122	3.5443	2.9013	2.9013	2.1920	2.2016	2.2061	2.1920	2.2016	2.2061
C4	2.4918	1.5102	2.6022		3.1596	3.1596	2.7292	3.5065	3.5018	1.1068	1.1109	1.1109	4.1969	3.4522	2.9220	4.1969	3.4522	2.9220
C5	3.5657	2.5430	1.5407	3.1596		2.5357	4.4869	3.8196	2.1553	4.1494	3.5737	2.8745	1.1094	1.1086	1.1101	2.7854	3.5098	2.8070
C6	3.5657	2.5430	1.5407	3.1596	2.5357		4.4869	3.8196	2.1553	4.1494	2.8745	3.5737	2.7854	3.5098	2.8070	1.1094	1.1086	1.1101
H7	1.1013	2.1413	3.5182	2.7292	4.4869	4.4869		1.8792	3.6343	2.3754	3.5098	3.5098	5.4466	4.3393	4.8594	5.4466	4.3393	4.8594
H8	1.1014	2.1399	2.7284	3.5065	3.8196	3.8196	1.8792		2.2818	3.7136	4.1784	4.1784	4.5126	3.6985	4.5727	4.5126	3.6985	4.5727
H9	2.5332	2.1275	1.1122	3.5018	2.1553	2.1553	3.6343	2.2818		4.2977	3.8777	3.8777	2.4840	2.5230	3.0982	2.4840	2.5230	3.0982
H10	2.6129	2.1722	3.5443	1.1068	4.1494	4.1494	2.3754	3.7136	4.2977		1.7924	1.7924	5.2203	4.2597	3.9420	5.2203	4.2597	3.9420
H11	3.2351	2.1802	2.9013	1.1109	3.5737	2.8745	3.5098	4.1784	3.8777	1.7924		1.7781	4.4673	4.1391	3.1952	3.9217	3.0587	2.3556
H12	3.2351	2.1802	2.9013	1.1109	2.8745	3.5737	3.5098	4.1784	3.8777	1.7924	1.7781		3.9217	3.0587	2.3556	4.4673	4.1391	3.1952
H13	4.4514	3.5026	2.1920	4.1969	1.1094	2.7854	5.4466	4.5126	2.4840	5.2203	4.4673	3.9217		1.7948	1.7865	2.5742	3.8052	3.1526
H14	3.5086	2.7772	2.2016	3.4522	1.1086	3.5098	4.3393	3.6985	2.5230	4.2597	4.1391	3.0587	1.7948		1.7940	3.8052	4.3734	3.8317
H15	4.0843	2.8714	2.2061	2.9220	1.1101	2.8070	4.8594	4.5727	3.0982	3.9420	3.1952	2.3556	1.7865	1.7940		3.1526	3.8317	2.6212
H16	4.4514	3.5026	2.1920	4.1969	2.7854	1.1094	5.4466	4.5126	2.4840	5.2203	3.9217	4.4673	2.5742	3.8052	3.1526		1.7948	1.7865
H17	3.5086	2.7772	2.2016	3.4522	3.5098	1.1086	4.3393	3.6985	2.5230	4.2597	3.0587	4.1391	3.8052	4.3734	3.8317	1.7948		1.7940
H18	4.0843	2.8714	2.2061	2.9220	2.8070	1.1101	4.8594	4.5727	3.0982	3.9420	2.3556	3.1952	3.1526	3.8317	2.6212	1.7865	1.7940

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	120.802	C1	C2	C4	121.174
C2	C1	H7	121.516	C2	C1	H8	121.373
C2	C3	C5	112.080	C2	C3	C6	112.080
C2	C3	H9	106.487	C2	C4	H10	111.276
C2	C4	H11	111.658	C2	C4	H12	111.658
C3	C2	C4	118.023	C3	C5	H13	110.554
C3	C5	H14	111.357	C3	C5	H15	111.621
C3	C6	H16	110.554	C3	C6	H17	111.357
C3	C6	H18	111.621	C5	C3	C6	110.755
C5	C3	H9	107.568	C6	C3	H9	107.568
H7	C1	H8	117.111	H10	C4	H11	107.846
H10	C4	H12	107.846	H11	C4	H12	106.313
H13	C5	H14	108.027	H13	C5	H15	107.196
H14	C5	H15	107.910	H16	C6	H17	108.027
H16	C6	H18	107.196	H17	C6	H18	107.910

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.005
2	C	-0.165
3	C	-0.114
4	C	0.008
5	C	-0.013
6	C	-0.013
7	H	0.008
8	H	0.008
9	H	-0.007
10	H	0.027
11	H	0.043
12	H	0.043
13	H	0.026
14	H	0.030
15	H	0.029
16	H	0.026
17	H	0.030
18	H	0.029

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

	x	y	z	Total
	0.323	0.421	0.000	0.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.185	-0.758	0.000
y	-0.758	-39.875	0.000
z	0.000	0.000	-41.486

Traceless
	x	y	z
x	1.496	-0.758	0.000
y	-0.758	0.460	0.000
z	0.000	0.000	-1.956

Polar
3z²-r²	-3.913
x²-y²	0.690
xy	-0.758
xz	0.000
yz	0.000

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

	x	y	z
x	10.616	0.757	0.000
y	0.757	12.019	0.000
z	0.000	0.000	8.567

<r²> (average value of r²) Å²

<r²>	193.039
(<r²>)^1/2	13.894

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

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