CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-235.550484
Energy at 298.15K	-235.562786
HF Energy	-235.550484
Nuclear repulsion energy	243.899077

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3104	19.32
2	A'	3175	3027	10.31
3	A'	3160	3012	22.27
4	A'	3154	3006	23.59
5	A'	3146	2998	68.99
6	A'	3070	2926	30.55
7	A'	3064	2920	1.07
8	A'	3061	2918	24.02
9	A'	1753	1670	14.96
10	A'	1540	1468	9.31
11	A'	1533	1461	7.18
12	A'	1519	1448	11.77
13	A'	1474	1405	1.19
14	A'	1442	1374	4.02
15	A'	1433	1366	8.72
16	A'	1360	1296	3.82
17	A'	1330	1268	0.36
18	A'	1205	1149	2.52
19	A'	1124	1071	13.46
20	A'	1016	969	1.77
21	A'	983	937	0.61
22	A'	922	879	1.86
23	A'	748	712	1.34
24	A'	524	499	1.44
25	A'	441	420	0.82
26	A'	331	315	0.25
27	A'	278	265	0.47
28	A'	262	250	0.09
29	A"	3152	3005	17.86
30	A"	3142	2994	0.30
31	A"	3123	2976	22.46
32	A"	3065	2922	23.42
33	A"	1524	1453	0.16
34	A"	1515	1444	0.90
35	A"	1501	1431	10.22
36	A"	1419	1352	6.39
37	A"	1358	1295	1.67
38	A"	1148	1094	1.56
39	A"	1078	1027	1.04
40	A"	979	933	0.21
41	A"	939	895	8.27
42	A"	926	883	37.23
43	A"	749	714	0.55
44	A"	556	530	7.16
45	A"	263	250	0.01
46	A"	215	204	0.42
47	A"	165	158	0.19
48	A"	39	37	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36578.5 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 34863.0 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 PBE1PBE/6-31G**

A	B	C
0.14823	0.08342	0.08253

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-1.814	0.000
C2	-0.063	-0.817	0.000
C3	-0.518	0.630	0.000
C4	1.415	-1.092	0.000
C5	-0.063	1.374	1.259
C6	-0.063	1.374	-1.259
H7	-0.641	-2.857	0.000
H8	-2.022	-1.625	0.000
H9	-1.616	0.618	0.000
H10	1.615	-2.168	0.000
H11	1.907	-0.660	-0.880
H12	1.907	-0.660	0.880
H13	-0.484	2.386	1.279
H14	-0.387	0.853	2.167
H15	1.028	1.473	1.296
H16	-0.484	2.386	-1.279
H17	-0.387	0.853	-2.167
H18	1.028	1.473	-1.296

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3353	2.4817	2.4737	3.5407	3.5407	1.0878	1.0878	2.5214	2.5900	3.2057	3.2057	4.4150	3.4820	4.0497	4.4150	3.4820	4.0497
C2	1.3353		1.5157	1.5038	2.5267	2.5267	2.1201	2.1191	2.1141	2.1544	2.1639	2.1639	3.4740	2.7542	2.8482	3.4740	2.7542	2.8482
C3	2.4817	1.5157		2.5883	1.5319	1.5319	3.4882	2.7104	1.0986	3.5173	2.8839	2.8839	2.1731	2.1823	2.1861	2.1731	2.1823	2.1861
C4	2.4737	1.5038	2.5883		3.1390	3.1390	2.7090	3.4783	3.4804	1.0939	1.0973	1.0973	4.1642	3.4239	2.8999	4.1642	3.4239	2.8999
C5	3.5407	2.5267	1.5319	3.1390		2.5189	4.4515	3.7969	2.1374	4.1164	3.5492	2.8570	1.0961	1.0953	1.0963	2.7654	3.4808	2.7801
C6	3.5407	2.5267	1.5319	3.1390	2.5189		4.4515	3.7969	2.1374	4.1164	2.8570	3.5492	2.7654	3.4808	2.7801	1.0961	1.0953	1.0963
H7	1.0878	2.1201	3.4882	2.7090	4.4515	4.4515		1.8509	3.6090	2.3582	3.4774	3.4774	5.3984	4.3032	4.8175	5.3984	4.3032	4.8175
H8	1.0878	2.1191	2.7104	3.4783	3.7969	3.7969	1.8509		2.2795	3.6773	4.1409	4.1409	4.4819	3.6754	4.5365	4.4819	3.6754	4.5365
H9	2.5214	2.1141	1.0986	3.4804	2.1374	2.1374	3.6090	2.2795		4.2661	3.8499	3.8499	2.4581	2.5024	3.0661	2.4581	2.5024	3.0661
H10	2.5900	2.1544	3.5173	1.0939	4.1164	4.1164	2.3582	3.6773	4.2661		1.7703	1.7703	5.1746	4.2217	3.9088	5.1746	4.2217	3.9088
H11	3.2057	2.1639	2.8839	1.0973	3.5492	2.8570	3.4774	4.1409	3.8499	1.7703		1.7604	4.4338	4.1029	3.1712	3.8928	3.0339	2.3441
H12	3.2057	2.1639	2.8839	1.0973	2.8570	3.5492	3.4774	4.1409	3.8499	1.7703	1.7604		3.8928	3.0339	2.3441	4.4338	4.1029	3.1712
H13	4.4150	3.4740	2.1731	4.1642	1.0961	2.7654	5.3984	4.4819	2.4581	5.1746	4.4338	3.8928		1.7742	1.7663	2.5590	3.7733	3.1226
H14	3.4820	2.7542	2.1823	3.4239	1.0953	3.4808	4.3032	3.6754	2.5024	4.2217	4.1029	3.0339	1.7742		1.7734	3.7733	4.3338	3.7915
H15	4.0497	2.8482	2.1861	2.8999	1.0963	2.7801	4.8175	4.5365	3.0661	3.9088	3.1712	2.3441	1.7663	1.7734		3.1226	3.7915	2.5913
H16	4.4150	3.4740	2.1731	4.1642	2.7654	1.0961	5.3984	4.4819	2.4581	5.1746	3.8928	4.4338	2.5590	3.7733	3.1226		1.7742	1.7663
H17	3.4820	2.7542	2.1823	3.4239	3.4808	1.0953	4.3032	3.6754	2.5024	4.2217	3.0339	4.1029	3.7733	4.3338	3.7915	1.7742		1.7734
H18	4.0497	2.8482	2.1861	2.8999	2.7801	1.0963	4.8175	4.5365	3.0661	3.9088	2.3441	3.1712	3.1226	3.7915	2.5913	1.7663	1.7734

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	120.893	C1	C2	C4	121.103
C2	C1	H7	121.755	C2	C1	H8	121.655
C2	C3	C5	112.006	C2	C3	C6	112.006
C2	C3	H9	106.847	C2	C4	H10	111.084
C2	C4	H11	111.638	C2	C4	H12	111.638
C3	C2	C4	118.003	C3	C5	H13	110.468
C3	C5	H14	111.243	C3	C5	H15	111.488
C3	C6	H16	110.468	C3	C6	H17	111.243
C3	C6	H18	111.488	C5	C3	C6	110.602
C5	C3	H9	107.552	C6	C3	H9	107.552
H7	C1	H8	116.591	H10	C4	H11	107.792
H10	C4	H12	107.792	H11	C4	H12	106.673
H13	C5	H14	108.113	H13	C5	H15	107.345
H14	C5	H15	108.028	H16	C6	H17	108.113
H16	C6	H18	107.345	H17	C6	H18	108.028

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.455
2	C	0.220
3	C	-0.203
4	C	-0.591
5	C	-0.519
6	C	-0.519
7	H	0.158
8	H	0.159
9	H	0.165
10	H	0.181
11	H	0.183
12	H	0.183
13	H	0.171
14	H	0.179
15	H	0.168
16	H	0.171
17	H	0.179
18	H	0.168

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

	x	y	z	Total
	0.276	0.378	0.000	0.468
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.424	-0.674	0.000
y	-0.674	-39.072	0.000
z	0.000	0.000	-40.983

Traceless
	x	y	z
x	1.603	-0.674	0.000
y	-0.674	0.631	0.000
z	0.000	0.000	-2.234

Polar
3z²-r²	-4.469
x²-y²	0.648
xy	-0.674
xz	0.000
yz	0.000

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

	x	y	z
x	9.598	0.802	0.000
y	0.802	10.898	0.000
z	0.000	0.000	7.564

<r²> (average value of r²) Å²

<r²>	190.127
(<r²>)^1/2	13.789

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

using model chemistry: PBE1PBE/6-31G**

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: PBE1PBE/6-31G**

States and conformations

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