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	-235.497247
Energy at 298.15K	-235.509613
HF Energy	-235.497247
Nuclear repulsion energy	243.407317

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'	3269	3125	23.29
2	A'	3180	3039	9.54
3	A'	3163	3023	26.67
4	A'	3157	3018	21.99
5	A'	3149	3010	76.34
6	A'	3064	2929	33.12
7	A'	3058	2923	3.34
8	A'	3055	2920	25.54
9	A'	1749	1672	16.55
10	A'	1555	1486	13.84
11	A'	1550	1482	8.98
12	A'	1536	1468	14.85
13	A'	1494	1428	0.52
14	A'	1462	1397	8.62
15	A'	1453	1389	14.39
16	A'	1377	1316	3.30
17	A'	1348	1288	0.45
18	A'	1223	1169	3.21
19	A'	1144	1094	17.58
20	A'	1039	994	2.14
21	A'	993	949	0.60
22	A'	927	887	2.00
23	A'	750	717	1.47
24	A'	537	513	1.93
25	A'	450	430	0.50
26	A'	338	323	0.32
27	A'	282	270	0.40
28	A'	257	246	0.16
29	A"	3155	3016	19.50
30	A"	3144	3005	0.38
31	A"	3125	2988	24.01
32	A"	3060	2925	26.81
33	A"	1542	1474	0.26
34	A"	1534	1466	1.21
35	A"	1520	1453	14.64
36	A"	1440	1376	10.10
37	A"	1373	1313	2.00
38	A"	1159	1108	1.67
39	A"	1101	1052	4.07
40	A"	997	953	0.00
41	A"	968	926	52.37
42	A"	958	915	5.28
43	A"	754	721	0.61
44	A"	568	543	9.34
45	A"	263	251	0.07
46	A"	216	206	0.59
47	A"	158	151	0.24
48	A"	37	35	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36814.5 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 35190.9 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
0.14745	0.08308	0.08220

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	-0.952	-1.823	0.000
C2	-0.063	-0.820	0.000
C3	-0.521	0.630	0.000
C4	1.419	-1.087	0.000
C5	-0.063	1.376	1.264
C6	-0.063	1.376	-1.264
H7	-0.642	-2.864	0.000
H8	-2.023	-1.637	0.000
H9	-1.621	0.618	0.000
H10	1.625	-2.161	0.000
H11	1.907	-0.652	-0.881
H12	1.907	-0.652	0.881
H13	-0.483	2.389	1.282
H14	-0.389	0.854	2.170
H15	1.028	1.471	1.296
H16	-0.483	2.389	-1.282
H17	-0.389	0.854	-2.170
H18	1.028	1.471	-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		1.3403	2.4910	2.4836	3.5531	3.5531	1.0865	1.0866	2.5312	2.5994	3.2136	3.2136	4.4278	3.4920	4.0565	4.4278	3.4920	4.0565
C2	1.3403		1.5207	1.5066	2.5341	2.5341	2.1244	2.1228	2.1198	2.1560	2.1654	2.1654	3.4810	2.7599	2.8498	3.4810	2.7599	2.8498
C3	2.4910	1.5207		2.5908	1.5373	1.5373	3.4965	2.7192	1.0997	3.5206	2.8837	2.8837	2.1768	2.1853	2.1881	2.1768	2.1853	2.1881
C4	2.4836	1.5066	2.5908		3.1404	3.1404	2.7218	3.4860	3.4854	1.0938	1.0972	1.0972	4.1643	3.4268	2.8938	4.1643	3.4268	2.8938
C5	3.5531	2.5341	1.5373	3.1404		2.5274	4.4626	3.8099	2.1440	4.1182	3.5493	2.8536	1.0961	1.0952	1.0964	2.7717	3.4881	2.7847
C6	3.5531	2.5341	1.5373	3.1404	2.5274		4.4626	3.8099	2.1440	4.1182	2.8536	3.5493	2.7717	3.4881	2.7847	1.0961	1.0952	1.0964
H7	1.0865	2.1244	3.4965	2.7218	4.4626	4.4626		1.8480	3.6176	2.3733	3.4885	3.4885	5.4097	4.3127	4.8232	5.4097	4.3127	4.8232
H8	1.0866	2.1228	2.7192	3.4860	3.8099	3.8099	1.8480		2.2905	3.6854	4.1465	4.1465	4.4967	3.6855	4.5440	4.4967	3.6855	4.5440
H9	2.5312	2.1198	1.0997	3.4854	2.1440	2.1440	3.6176	2.2905		4.2728	3.8517	3.8517	2.4644	2.5063	3.0700	2.4644	2.5063	3.0700
H10	2.5994	2.1560	3.5206	1.0938	4.1182	4.1182	2.3733	3.6854	4.2728		1.7703	1.7703	5.1756	4.2252	3.9020	5.1756	4.2252	3.9020
H11	3.2136	2.1654	2.8837	1.0972	3.5493	2.8536	3.4885	4.1465	3.8517	1.7703		1.7626	4.4315	4.1046	3.1654	3.8882	3.0329	2.3345
H12	3.2136	2.1654	2.8837	1.0972	2.8536	3.5493	3.4885	4.1465	3.8517	1.7703	1.7626		3.8882	3.0329	2.3345	4.4315	4.1046	3.1654
H13	4.4278	3.4810	2.1768	4.1643	1.0961	2.7717	5.4097	4.4967	2.4644	5.1756	4.4315	3.8882		1.7755	1.7684	2.5642	3.7788	3.1266
H14	3.4920	2.7599	2.1853	3.4268	1.0952	3.4881	4.3127	3.6855	2.5063	4.2252	4.1046	3.0329	1.7755		1.7751	3.7788	4.3395	3.7950
H15	4.0565	2.8498	2.1881	2.8938	1.0964	2.7847	4.8232	4.5440	3.0700	3.9020	3.1654	2.3345	1.7684	1.7751		3.1266	3.7950	2.5927
H16	4.4278	3.4810	2.1768	4.1643	2.7717	1.0961	5.4097	4.4967	2.4644	5.1756	3.8882	4.4315	2.5642	3.7788	3.1266		1.7755	1.7684
H17	3.4920	2.7599	2.1853	3.4268	3.4881	1.0952	4.3127	3.6855	2.5063	4.2252	3.0329	4.1046	3.7788	4.3395	3.7950	1.7755		1.7751
H18	4.0565	2.8498	2.1881	2.8938	2.7847	1.0964	4.8232	4.5440	3.0700	3.9020	2.3345	3.1654	3.1266	3.7950	2.5927	1.7684	1.7751

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	120.943	C1	C2	C4	121.362
C2	C1	H7	121.831	C2	C1	H8	121.663
C2	C3	C5	111.928	C2	C3	C6	111.928
C2	C3	H9	106.891	C2	C4	H10	111.019
C2	C4	H11	111.562	C2	C4	H12	111.562
C3	C2	C4	117.695	C3	C5	H13	110.385
C3	C5	H14	111.112	C3	C5	H15	111.268
C3	C6	H16	110.385	C3	C6	H17	111.112
C3	C6	H18	111.268	C5	C3	C6	110.576
C5	C3	H9	107.629	C6	C3	H9	107.629
H7	C1	H8	116.506	H10	C4	H11	107.805
H10	C4	H12	107.805	H11	C4	H12	106.879
H13	C5	H14	108.236	H13	C5	H15	107.523
H14	C5	H15	108.185	H16	C6	H17	108.236
H16	C6	H18	107.523	H17	C6	H18	108.185

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.402
2	C	0.179
3	C	-0.233
4	C	-0.557
5	C	-0.480
6	C	-0.480
7	H	0.146
8	H	0.148
9	H	0.166
10	H	0.173
11	H	0.177
12	H	0.177
13	H	0.163
14	H	0.170
15	H	0.160
16	H	0.163
17	H	0.170
18	H	0.160

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

	x	y	z	Total
	0.325	0.415	0.000	0.527
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.529	-0.714	0.000
y	-0.714	-39.239	0.000
z	0.000	0.000	-41.139

Traceless
	x	y	z
x	1.660	-0.714	0.000
y	-0.714	0.595	0.000
z	0.000	0.000	-2.255

Polar
3z²-r²	-4.509
x²-y²	0.710
xy	-0.714
xz	0.000
yz	0.000

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

	x	y	z
x	9.506	0.850	0.000
y	0.850	10.782	0.000
z	0.000	0.000	7.398

<r²> (average value of r²) Å²

<r²>	190.862
(<r²>)^1/2	13.815

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)