CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-234.295118
Energy at 298.15K	-234.307475
HF Energy	-234.295118
Nuclear repulsion energy	243.879569

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3117	16.21
2	A'	3165	3038	7.95
3	A'	3153	3026	21.16
4	A'	3148	3022	19.33
5	A'	3141	3015	55.00
6	A'	3074	2951	5.63
7	A'	3067	2944	24.42
8	A'	3061	2938	8.44
9	A'	1739	1670	13.74
10	A'	1573	1510	16.93
11	A'	1568	1505	6.76
12	A'	1553	1490	15.33
13	A'	1500	1440	0.48
14	A'	1462	1403	11.13
15	A'	1447	1389	15.44
16	A'	1376	1321	2.77
17	A'	1328	1275	0.68
18	A'	1221	1172	4.03
19	A'	1147	1101	21.01
20	A'	1047	1005	2.31
21	A'	981	942	0.66
22	A'	912	875	2.09
23	A'	739	709	1.45
24	A'	524	503	2.39
25	A'	448	430	0.32
26	A'	336	323	0.37
27	A'	284	273	0.28
28	A'	270	259	0.28
29	A"	3146	3020	13.51
30	A"	3136	3011	1.76
31	A"	3120	2995	17.94
32	A"	3063	2940	18.51
33	A"	1561	1499	0.88
34	A"	1550	1488	1.44
35	A"	1538	1477	13.73
36	A"	1440	1382	12.26
37	A"	1373	1318	1.50
38	A"	1147	1101	1.62
39	A"	1099	1054	5.36
40	A"	994	955	0.20
41	A"	967	928	11.03
42	A"	951	913	46.70
43	A"	753	723	0.65
44	A"	556	533	10.14
45	A"	278	267	0.06
46	A"	215	207	0.92
47	A"	170	163	0.38
48	A"	21	20	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36793.5 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 35318.1 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 HSEh1PBE/3-21G*

A	B	C
0.14773	0.08378	0.08281

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.756	-1.070	0.000
C2	-0.485	-0.663	0.000
C3	-0.133	0.815	0.000
C4	0.660	-1.647	0.000
C5	0.660	1.200	1.262
C6	0.660	1.200	-1.262
H7	-2.019	-2.124	0.000
H8	-2.579	-0.360	0.000
H9	-1.076	1.379	0.000
H10	0.287	-2.676	0.000
H11	1.294	-1.512	-0.885
H12	1.294	-1.512	0.885
H13	0.839	2.282	1.281
H14	0.109	0.921	2.167
H15	1.633	0.695	1.275
H16	0.839	2.282	-1.281
H17	0.109	0.921	-2.167
H18	1.633	0.695	-1.275

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3340	2.4871	2.4842	3.5471	3.5471	1.0865	1.0866	2.5407	2.5988	3.2065	3.2065	4.4280	3.4836	4.0282	4.4280	3.4836	4.0282
C2	1.3340		1.5195	1.5100	2.5253	2.5253	2.1180	2.1154	2.1255	2.1556	2.1610	2.1610	3.4739	2.7493	2.8212	3.4739	2.7493	2.8212
C3	2.4871	1.5195		2.5863	1.5398	1.5398	3.4920	2.7136	1.0988	3.5157	2.8693	2.8693	2.1766	2.1831	2.1813	2.1766	2.1831	2.1813
C4	2.4842	1.5100	2.5863		3.1141	3.1141	2.7217	3.4854	3.4883	1.0944	1.0973	1.0973	4.1359	3.4050	2.8387	4.1359	3.4050	2.8387
C5	3.5471	2.5253	1.5398	3.1141		2.5249	4.4519	3.8103	2.1541	4.0931	3.5168	2.8101	1.0966	1.0956	1.0961	2.7696	3.4847	2.7638
C6	3.5471	2.5253	1.5398	3.1141	2.5249		4.4519	3.8103	2.1541	4.0931	2.8101	3.5168	2.7696	3.4847	2.7638	1.0966	1.0956	1.0961
H7	1.0865	2.1180	3.4920	2.7217	4.4519	4.4519		1.8502	3.6270	2.3716	3.4838	3.4838	5.4055	4.3005	4.7868	5.4055	4.3005	4.7868
H8	1.0866	2.1154	2.7136	3.4854	3.8103	3.8103	1.8502		2.2981	3.6846	4.1364	4.1364	4.5060	3.6825	4.5256	4.5060	3.6825	4.5256
H9	2.5407	2.1255	1.0988	3.4883	2.1541	2.1541	3.6270	2.2981		4.2773	3.8412	3.8412	2.4750	2.5118	3.0711	2.4750	2.5118	3.0711
H10	2.5988	2.1556	3.5157	1.0944	4.0931	4.0931	2.3716	3.6846	4.2773		1.7756	1.7756	5.1498	4.2029	3.8473	5.1498	4.2029	3.8473
H11	3.2065	2.1610	2.8693	1.0973	3.5168	2.8101	3.4838	4.1364	3.8412	1.7756		1.7709	4.3919	4.0793	3.1069	3.8408	2.9942	2.2667
H12	3.2065	2.1610	2.8693	1.0973	2.8101	3.5168	3.4838	4.1364	3.8412	1.7756	1.7709		3.8408	2.9942	2.2667	4.3919	4.0793	3.1069
H13	4.4280	3.4739	2.1766	4.1359	1.0966	2.7696	5.4055	4.5060	2.4750	5.1498	4.3919	3.8408		1.7806	1.7737	2.5619	3.7781	3.1108
H14	3.4836	2.7493	2.1831	3.4050	1.0956	3.4847	4.3005	3.6825	2.5118	4.2029	4.0793	2.9942	1.7806		1.7808	3.7781	4.3341	3.7711
H15	4.0282	2.8212	2.1813	2.8387	1.0961	2.7638	4.7868	4.5256	3.0711	3.8473	3.1069	2.2667	1.7737	1.7808		3.1108	3.7711	2.5495
H16	4.4280	3.4739	2.1766	4.1359	2.7696	1.0966	5.4055	4.5060	2.4750	5.1498	3.8408	4.3919	2.5619	3.7781	3.1108		1.7806	1.7737
H17	3.4836	2.7493	2.1831	3.4050	3.4847	1.0956	4.3005	3.6825	2.5118	4.2029	2.9942	4.0793	3.7781	4.3341	3.7711	1.7806		1.7808
H18	4.0282	2.8212	2.1813	2.8387	2.7638	1.0961	4.7868	4.5256	3.0711	3.8473	2.2667	3.1069	3.1108	3.7711	2.5495	1.7737	1.7808

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	121.148	C1	C2	C4	121.615
C2	C1	H7	121.766	C2	C1	H8	121.501
C2	C3	C5	111.267	C2	C3	C6	111.267
C2	C3	H9	107.449	C2	C4	H10	110.714
C2	C4	H11	110.973	C2	C4	H12	110.973
C3	C2	C4	117.237	C3	C5	H13	110.163
C3	C5	H14	110.739	C3	C5	H15	110.567
C3	C6	H16	110.163	C3	C6	H17	110.739
C3	C6	H18	110.567	C5	C3	C6	110.148
C5	C3	H9	108.290	C6	C3	H9	108.290
H7	C1	H8	116.733	H10	C4	H11	108.227
H10	C4	H12	108.227	H11	C4	H12	107.605
H13	C5	H14	108.634	H13	C5	H15	107.977
H14	C5	H15	108.688	H16	C6	H17	108.634
H16	C6	H18	107.977	H17	C6	H18	108.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.424
2	C	0.063
3	C	-0.355
4	C	-0.668
5	C	-0.591
6	C	-0.591
7	H	0.197
8	H	0.197
9	H	0.224
10	H	0.222
11	H	0.226
12	H	0.226
13	H	0.211
14	H	0.219
15	H	0.208
16	H	0.211
17	H	0.219
18	H	0.208

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

	x	y	z	Total
	0.452	0.165	0.000	0.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.102	-0.559	0.000
y	-0.559	-38.319	0.000
z	0.000	0.000	-41.379

Traceless
	x	y	z
x	0.747	-0.559	0.000
y	-0.559	1.922	0.000
z	0.000	0.000	-2.669

Polar
3z²-r²	-5.338
x²-y²	-0.783
xy	-0.559
xz	0.000
yz	0.000

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

	x	y	z
x	10.102	0.953	0.000
y	0.953	9.289	0.000
z	0.000	0.000	6.974

<r²> (average value of r²) Å²

<r²>	189.682
(<r²>)^1/2	13.773

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G*

States and conformations

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