CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.875453
Energy at 298.15K	-235.887721
HF Energy	-235.875453
Nuclear repulsion energy	242.747934

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3121	20.47
2	A'	3131	3038	11.43
3	A'	3114	3022	25.24
4	A'	3105	3013	31.69
5	A'	3098	3006	78.90
6	A'	3032	2942	3.61
7	A'	3031	2941	39.17
8	A'	3024	2934	16.42
9	A'	1704	1654	25.19
10	A'	1489	1445	8.20
11	A'	1484	1440	5.44
12	A'	1472	1429	13.85
13	A'	1438	1396	0.04
14	A'	1400	1359	3.09
15	A'	1392	1351	8.21
16	A'	1331	1292	3.60
17	A'	1298	1260	0.10
18	A'	1178	1143	2.16
19	A'	1103	1070	8.77
20	A'	1003	973	1.29
21	A'	960	932	1.01
22	A'	898	872	1.29
23	A'	730	708	1.03
24	A'	521	506	0.81
25	A'	447	434	1.00
26	A'	333	323	0.16
27	A'	278	270	0.53
28	A'	246	239	0.07
29	A"	3103	3011	17.89
30	A"	3092	3001	0.98
31	A"	3077	2986	22.89
32	A"	3025	2936	27.00
33	A"	1475	1431	0.13
34	A"	1466	1422	1.61
35	A"	1454	1411	7.74
36	A"	1377	1337	6.20
37	A"	1331	1291	2.29
38	A"	1118	1085	3.41
39	A"	1047	1016	0.07
40	A"	958	930	0.04
41	A"	925	898	37.09
42	A"	918	890	5.24
43	A"	732	711	0.96
44	A"	554	538	8.91
45	A"	252	245	0.19
46	A"	207	201	0.48
47	A"	173	167	0.08
48	A"	44	43	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35891.9 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 34829.5 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.14668	0.08249	0.08172

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.959	-1.820	0.000
C2	-0.063	-0.822	0.000
C3	-0.514	0.633	0.000
C4	1.422	-1.103	0.000
C5	-0.063	1.382	1.268
C6	-0.063	1.382	-1.268
H7	-0.652	-2.867	0.000
H8	-2.032	-1.624	0.000
H9	-1.615	0.620	0.000
H10	1.617	-2.182	0.000
H11	1.913	-0.669	-0.884
H12	1.913	-0.669	0.884
H13	-0.495	2.393	1.288
H14	-0.387	0.856	2.176
H15	1.030	1.490	1.306
H16	-0.495	2.393	-1.288
H17	-0.387	0.856	-2.176
H18	1.030	1.490	-1.306

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3408	2.4924	2.4858	3.5584	3.5584	1.0911	1.0913	2.5261	2.6007	3.2171	3.2171	4.4294	3.4958	4.0763	4.4294	3.4958	4.0763
C2	1.3408		1.5230	1.5110	2.5429	2.5429	2.1279	2.1262	2.1180	2.1616	2.1697	2.1697	3.4900	2.7668	2.8716	3.4900	2.7668	2.8716
C3	2.4924	1.5230		2.5999	1.5406	1.5406	3.5022	2.7196	1.1007	3.5307	2.8922	2.8922	2.1811	2.1915	2.1966	2.1811	2.1915	2.1966
C4	2.4858	1.5110	2.5999		3.1604	3.1604	2.7222	3.4928	3.4910	1.0970	1.1002	1.1002	4.1895	3.4412	2.9297	4.1895	3.4412	2.9297
C5	3.5584	2.5429	1.5406	3.1604		2.5364	4.4730	3.8107	2.1442	4.1396	3.5695	2.8737	1.0993	1.0985	1.0991	2.7824	3.4996	2.7986
C6	3.5584	2.5429	1.5406	3.1604	2.5364		4.4730	3.8107	2.1442	4.1396	2.8737	3.5695	2.7824	3.4996	2.7986	1.0993	1.0985	1.0991
H7	1.0911	2.1279	3.5022	2.7222	4.4730	4.4730		1.8575	3.6169	2.3695	3.4912	3.4912	5.4173	4.3200	4.8495	5.4173	4.3200	4.8495
H8	1.0913	2.1262	2.7196	3.4928	3.8107	3.8107	1.8575		2.2819	3.6914	4.1539	4.1539	4.4895	3.6867	4.5585	4.4895	3.6867	4.5585
H9	2.5261	2.1180	1.1007	3.4910	2.1442	2.1442	3.6169	2.2819		4.2772	3.8580	3.8580	2.4611	2.5101	3.0755	2.4611	2.5101	3.0755
H10	2.6007	2.1616	3.5307	1.0970	4.1396	4.1396	2.3695	3.6914	4.2772		1.7774	1.7774	5.2011	4.2402	3.9418	5.2011	4.2402	3.9418
H11	3.2171	2.1697	2.8922	1.1002	3.5695	2.8737	3.4912	4.1539	3.8580	1.7774		1.7673	4.4595	4.1200	3.1992	3.9160	3.0466	2.3705
H12	3.2171	2.1697	2.8922	1.1002	2.8737	3.5695	3.4912	4.1539	3.8580	1.7774	1.7673		3.9160	3.0466	2.3705	4.4595	4.1200	3.1992
H13	4.4294	3.4900	2.1811	4.1895	1.0993	2.7824	5.4173	4.4895	2.4611	5.2011	4.4595	3.9160		1.7789	1.7722	2.5758	3.7916	3.1413
H14	3.4958	2.7668	2.1915	3.4412	1.0985	3.4996	4.3200	3.6867	2.5101	4.2402	4.1200	3.0466	1.7789		1.7798	3.7916	4.3528	3.8126
H15	4.0763	2.8716	2.1966	2.9297	1.0991	2.7986	4.8495	4.5585	3.0755	3.9418	3.1992	2.3705	1.7722	1.7798		3.1413	3.8126	2.6117
H16	4.4294	3.4900	2.1811	4.1895	2.7824	1.0993	5.4173	4.4895	2.4611	5.2011	3.9160	4.4595	2.5758	3.7916	3.1413		1.7789	1.7722
H17	3.4958	2.7668	2.1915	3.4412	3.4996	1.0985	4.3200	3.6867	2.5101	4.2402	3.0466	4.1200	3.7916	4.3528	3.8126	1.7789		1.7798
H18	4.0763	2.8716	2.1966	2.9297	2.7986	1.0991	4.8495	4.5585	3.0755	3.9418	2.3705	3.1992	3.1413	3.8126	2.6117	1.7722	1.7798

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	120.859	C1	C2	C4	121.194
C2	C1	H7	121.760	C2	C1	H8	121.570
C2	C3	C5	112.201	C2	C3	C6	112.201
C2	C3	H9	106.547	C2	C4	H10	110.961
C2	C4	H11	111.422	C2	C4	H12	111.422
C3	C2	C4	117.947	C3	C5	H13	110.302
C3	C5	H14	111.172	C3	C5	H15	111.546
C3	C6	H16	110.302	C3	C6	H17	111.172
C3	C6	H18	111.546	C5	C3	C6	110.814
C5	C3	H9	107.372	C6	C3	H9	107.372
H7	C1	H8	116.671	H10	C4	H11	107.986
H10	C4	H12	107.986	H11	C4	H12	106.877
H13	C5	H14	108.072	H13	C5	H15	107.437
H14	C5	H15	108.165	H16	C6	H17	108.072
H16	C6	H18	107.437	H17	C6	H18	108.165

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.604
2	C	-0.031
3	C	0.052
4	C	0.651
5	C	1.259
6	C	1.259
7	H	-0.783
8	H	-0.789
9	H	-0.638
10	H	-0.412
11	H	-0.176
12	H	-0.176
13	H	-0.330
14	H	-0.311
15	H	-0.269
16	H	-0.330
17	H	-0.311
18	H	-0.269

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

	x	y	z	Total
	0.278	0.428	0.000	0.510
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.856	-0.842	0.000
y	-0.842	-40.731	0.000
z	0.000	0.000	-42.458

Traceless
	x	y	z
x	1.739	-0.842	0.000
y	-0.842	0.426	0.000
z	0.000	0.000	-2.165

Polar
3z²-r²	-4.329
x²-y²	0.875
xy	-0.842
xz	0.000
yz	0.000

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

	x	y	z
x	11.542	0.834	0.000
y	0.834	12.999	0.000
z	0.000	0.000	10.345

<r²> (average value of r²) Å²

<r²>	192.779
(<r²>)^1/2	13.885

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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