CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-234.229729
Energy at 298.15K	-234.241889
HF Energy	-234.229729
Nuclear repulsion energy	241.973310

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3127	18.78
2	A'	3074	3046	9.66
3	A'	3064	3036	25.68
4	A'	3060	3033	13.59
5	A'	3053	3025	61.42
6	A'	2980	2953	27.44
7	A'	2979	2952	3.32
8	A'	2972	2945	12.66
9	A'	1668	1653	12.25
10	A'	1529	1515	15.10
11	A'	1523	1509	5.61
12	A'	1508	1494	13.88
13	A'	1452	1439	0.37
14	A'	1412	1399	8.28
15	A'	1396	1384	13.04
16	A'	1328	1316	3.13
17	A'	1275	1263	0.78
18	A'	1178	1167	3.83
19	A'	1107	1097	20.60
20	A'	1011	1001	2.34
21	A'	944	935	0.83
22	A'	879	871	2.10
23	A'	712	706	1.47
24	A'	505	500	2.27
25	A'	431	427	0.35
26	A'	324	321	0.35
27	A'	273	270	0.39
28	A'	260	257	0.19
29	A"	3059	3031	16.53
30	A"	3048	3020	0.83
31	A"	3027	2999	19.76
32	A"	2977	2949	19.20
33	A"	1516	1502	0.59
34	A"	1506	1493	1.02
35	A"	1494	1480	12.07
36	A"	1390	1378	9.00
37	A"	1327	1314	2.22
38	A"	1104	1094	1.92
39	A"	1059	1050	4.33
40	A"	961	952	0.18
41	A"	933	924	3.68
42	A"	892	884	49.89
43	A"	724	718	0.50
44	A"	531	527	9.30
45	A"	265	263	0.05
46	A"	209	207	0.89
47	A"	168	166	0.37
48	A"	29	28	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35634.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35310.0 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 PBEPBE/3-21G

A	B	C
0.14550	0.08242	0.08148

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.769	-1.078	0.000
C2	-0.487	-0.669	0.000
C3	-0.132	0.820	0.000
C4	0.665	-1.662	0.000
C5	0.665	1.211	1.272
C6	0.665	1.211	-1.272
H7	-2.035	-2.140	0.000
H8	-2.597	-0.361	0.000
H9	-1.085	1.386	0.000
H10	0.286	-2.698	0.000
H11	1.304	-1.526	-0.892
H12	1.304	-1.526	0.892
H13	0.849	2.300	1.285
H14	0.104	0.936	2.183
H15	1.643	0.698	1.289
H16	0.849	2.300	-1.285
H17	0.104	0.936	-2.183
H18	1.643	0.698	-1.289

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3461	2.5065	2.5030	3.5753	3.5753	1.0952	1.0952	2.5576	2.6165	3.2316	3.2316	4.4636	3.5117	4.0568	4.4636	3.5117	4.0568
C2	1.3461		1.5311	1.5201	2.5457	2.5457	2.1360	2.1329	2.1409	2.1704	2.1765	2.1765	3.5010	2.7734	2.8401	3.5010	2.7734	2.8401
C3	2.5065	1.5311		2.6069	1.5515	1.5515	3.5195	2.7333	1.1079	3.5426	2.8921	2.8921	2.1925	2.1989	2.1973	2.1925	2.1989	2.1973
C4	2.5030	1.5201	2.6069		3.1420	3.1420	2.7422	3.5117	3.5145	1.1028	1.1060	1.1060	4.1697	3.4391	2.8613	4.1697	3.4391	2.8613
C5	3.5753	2.5457	1.5515	3.1420		2.5448	4.4879	3.8381	2.1703	4.1279	3.5474	2.8363	1.1051	1.1040	1.1046	2.7863	3.5113	2.7896
C6	3.5753	2.5457	1.5515	3.1420	2.5448		4.4879	3.8381	2.1703	4.1279	2.8363	3.5474	2.7863	3.5113	2.7896	1.1051	1.1040	1.1046
H7	1.0952	2.1360	3.5195	2.7422	4.4879	4.4879		1.8659	3.6526	2.3872	3.5111	3.5111	5.4493	4.3368	4.8215	5.4493	4.3368	4.8215
H8	1.0952	2.1329	2.7333	3.5117	3.8381	3.8381	1.8659		2.3111	3.7109	4.1683	4.1683	4.5403	3.7077	4.5564	4.5403	3.7077	4.5564
H9	2.5576	2.1409	1.1079	3.5145	2.1703	2.1703	3.6526	2.3111		4.3077	3.8709	3.8709	2.4956	2.5264	3.0944	2.4956	2.5264	3.0944
H10	2.6165	2.1704	3.5426	1.1028	4.1279	4.1279	2.3872	3.7109	4.3077		1.7905	1.7905	5.1914	4.2426	3.8772	5.1914	4.2426	3.8772
H11	3.2316	2.1765	2.8921	1.1060	3.5474	2.8363	3.5111	4.1683	3.8709	1.7905		1.7839	4.4259	4.1176	3.1332	3.8734	3.0276	2.2841
H12	3.2316	2.1765	2.8921	1.1060	2.8363	3.5474	3.5111	4.1683	3.8709	1.7905	1.7839		3.8734	3.0276	2.2841	4.4259	4.1176	3.1332
H13	4.4636	3.5010	2.1925	4.1697	1.1051	2.7863	5.4493	4.5403	2.4956	5.1914	4.4259	3.8734		1.7952	1.7883	2.5707	3.8009	3.1348
H14	3.5117	2.7734	2.1989	3.4391	1.1040	3.5113	4.3368	3.7077	2.5264	4.2426	4.1176	3.0276	1.7952		1.7949	3.8009	4.3660	3.8052
H15	4.0568	2.8401	2.1973	2.8613	1.1046	2.7896	4.8215	4.5564	3.0944	3.8772	3.1332	2.2841	1.7883	1.7949		3.1348	3.8052	2.5785
H16	4.4636	3.5010	2.1925	4.1697	2.7863	1.1051	5.4493	4.5403	2.4956	5.1914	3.8734	4.4259	2.5707	3.8009	3.1348		1.7952	1.7883
H17	3.5117	2.7734	2.1989	3.4391	3.5113	1.1040	4.3368	3.7077	2.5264	4.2426	3.0276	4.1176	3.8009	4.3660	3.8052	1.7952		1.7949
H18	4.0568	2.8401	2.1973	2.8613	2.7896	1.1046	4.8215	4.5564	3.0944	3.8772	2.2841	3.1332	3.1348	3.8052	2.5785	1.7883	1.7949

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	121.055	C1	C2	C4	121.564
C2	C1	H7	121.740	C2	C1	H8	121.437
C2	C3	C5	111.342	C2	C3	C6	111.342
C2	C3	H9	107.347	C2	C4	H10	110.670
C2	C4	H11	110.967	C2	C4	H12	110.967
C3	C2	C4	117.381	C3	C5	H13	110.104
C3	C5	H14	110.669	C3	C5	H15	110.511
C3	C6	H16	110.104	C3	C6	H17	110.669
C3	C6	H18	110.511	C5	C3	C6	110.195
C5	C3	H9	108.236	C6	C3	H9	108.236
H7	C1	H8	116.823	H10	C4	H11	108.309
H10	C4	H12	108.309	H11	C4	H12	107.499
H13	C5	H14	108.715	H13	C5	H15	108.056
H14	C5	H15	108.718	H16	C6	H17	108.715
H16	C6	H18	108.056	H17	C6	H18	108.718

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.402
2	C	0.081
3	C	-0.328
4	C	-0.647
5	C	-0.567
6	C	-0.567
7	H	0.182
8	H	0.183
9	H	0.209
10	H	0.211
11	H	0.216
12	H	0.216
13	H	0.200
14	H	0.208
15	H	0.199
16	H	0.200
17	H	0.208
18	H	0.199

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

	x	y	z	Total
	0.469	0.165	0.000	0.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.183	-0.562	0.000
y	-0.562	-38.382	0.000
z	0.000	0.000	-41.361

Traceless
	x	y	z
x	0.689	-0.562	0.000
y	-0.562	1.890	0.000
z	0.000	0.000	-2.579

Polar
3z²-r²	-5.158
x²-y²	-0.801
xy	-0.562
xz	0.000
yz	0.000

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

	x	y	z
x	10.334	0.968	0.000
y	0.968	9.653	0.000
z	0.000	0.000	7.189

<r²> (average value of r²) Å²

<r²>	192.355
(<r²>)^1/2	13.869

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

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

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