CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.875466
Energy at 298.15K	-235.887748
HF Energy	-235.875466
Nuclear repulsion energy	242.753809

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 B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3121	20.46
2	A'	3131	3039	11.63
3	A'	3114	3022	25.68
4	A'	3106	3014	30.43
5	A'	3099	3007	79.60
6	A'	3033	2943	4.98
7	A'	3032	2942	38.10
8	A'	3024	2935	16.09
9	A'	1704	1654	25.10
10	A'	1490	1446	10.28
11	A'	1483	1440	3.30
12	A'	1472	1428	13.81
13	A'	1438	1395	0.05
14	A'	1401	1359	2.95
15	A'	1391	1350	8.55
16	A'	1332	1292	3.66
17	A'	1298	1259	0.09
18	A'	1178	1144	2.14
19	A'	1102	1070	8.67
20	A'	1002	972	1.34
21	A'	959	931	0.98
22	A'	899	873	1.32
23	A'	730	708	1.02
24	A'	522	507	0.82
25	A'	445	432	0.99
26	A'	334	324	0.18
27	A'	277	269	0.57
28	A'	250	243	0.02
29	A"	3104	3012	17.85
30	A"	3093	3002	1.16
31	A"	3077	2986	23.10
32	A"	3026	2936	26.76
33	A"	1474	1430	0.02
34	A"	1466	1423	1.56
35	A"	1453	1410	7.97
36	A"	1377	1337	6.17
37	A"	1330	1291	2.29
38	A"	1118	1085	3.43
39	A"	1047	1016	0.07
40	A"	958	930	0.04
41	A"	928	900	39.47
42	A"	918	891	3.14
43	A"	736	714	0.93
44	A"	556	539	8.98
45	A"	250	243	0.21
46	A"	209	203	0.44
47	A"	167	162	0.10
48	A"	53	51	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35901.1 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 34838.5 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 B3LYP/aug-cc-pVDZ

A	B	C
0.14671	0.08249	0.08172

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.958	-1.820	0.000
C2	-0.063	-0.821	0.000
C3	-0.515	0.633	0.000
C4	1.422	-1.102	0.000
C5	-0.063	1.382	1.268
C6	-0.063	1.382	-1.268
H7	-0.649	-2.867	0.000
H8	-2.031	-1.626	0.000
H9	-1.615	0.620	0.000
H10	1.616	-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	-0.386	0.855	2.176
H15	1.030	1.490	1.305
H16	-0.495	2.393	-1.288
H17	-0.386	0.855	-2.176
H18	1.030	1.490	-1.305

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	2.4929	2.4851	3.5585	3.5585	1.0911	1.0912	2.5277	2.5989	3.2169	3.2169	4.4297	3.4959	4.0758	4.4297	3.4959	4.0758
C2	1.3408		1.5228	1.5112	2.5423	2.5423	2.1279	2.1263	2.1184	2.1613	2.1705	2.1705	3.4895	2.7661	2.8707	3.4895	2.7661	2.8707
C3	2.4929	1.5228		2.6002	1.5405	1.5405	3.5024	2.7209	1.1007	3.5305	2.8935	2.8935	2.1810	2.1915	2.1963	2.1810	2.1915	2.1963
C4	2.4851	1.5112	2.6002		3.1600	3.1600	2.7207	3.4925	3.4916	1.0970	1.1002	1.1002	4.1893	3.4403	2.9288	4.1893	3.4403	2.9288
C5	3.5585	2.5423	1.5405	3.1600		2.5363	4.4728	3.8119	2.1443	4.1389	3.5700	2.8745	1.0993	1.0985	1.0991	2.7827	3.4995	2.7976
C6	3.5585	2.5423	1.5405	3.1600	2.5363		4.4728	3.8119	2.1443	4.1389	2.8745	3.5700	2.7827	3.4995	2.7976	1.0993	1.0985	1.0991
H7	1.0911	2.1279	3.5024	2.7207	4.4728	4.4728		1.8574	3.6186	2.3665	3.4898	3.4898	5.4173	4.3197	4.8484	5.4173	4.3197	4.8484
H8	1.0912	2.1263	2.7209	3.4925	3.8119	3.8119	1.8574		2.2846	3.6895	4.1543	4.1543	4.4911	3.6879	4.5591	4.4911	3.6879	4.5591
H9	2.5277	2.1184	1.1007	3.4916	2.1443	2.1443	3.6186	2.2846		4.2773	3.8596	3.8596	2.4608	2.5107	3.0753	2.4608	2.5107	3.0753
H10	2.5989	2.1613	3.5305	1.0970	4.1389	4.1389	2.3665	3.6895	4.2773		1.7771	1.7771	5.2005	4.2389	3.9410	5.2005	4.2389	3.9410
H11	3.2169	2.1705	2.8935	1.1002	3.5700	2.8745	3.4898	4.1543	3.8596	1.7771		1.7673	4.4604	4.1200	3.1989	3.9167	3.0466	2.3709
H12	3.2169	2.1705	2.8935	1.1002	2.8745	3.5700	3.4898	4.1543	3.8596	1.7771	1.7673		3.9167	3.0466	2.3709	4.4604	4.1200	3.1989
H13	4.4297	3.4895	2.1810	4.1893	1.0993	2.7827	5.4173	4.4911	2.4608	5.2005	4.4604	3.9167		1.7789	1.7723	2.5767	3.7921	3.1409
H14	3.4959	2.7661	2.1915	3.4403	1.0985	3.4995	4.3197	3.6879	2.5107	4.2389	4.1200	3.0466	1.7789		1.7798	3.7921	4.3527	3.8114
H15	4.0758	2.8707	2.1963	2.9288	1.0991	2.7976	4.8484	4.5591	3.0753	3.9410	3.1989	2.3709	1.7723	1.7798		3.1409	3.8114	2.6096
H16	4.4297	3.4895	2.1810	4.1893	2.7827	1.0993	5.4173	4.4911	2.4608	5.2005	3.9167	4.4604	2.5767	3.7921	3.1409		1.7789	1.7723
H17	3.4959	2.7661	2.1915	3.4403	3.4995	1.0985	4.3197	3.6879	2.5107	4.2389	3.0466	4.1200	3.7921	4.3527	3.8114	1.7789		1.7798
H18	4.0758	2.8707	2.1963	2.9288	2.7976	1.0991	4.8484	4.5591	3.0753	3.9410	2.3709	3.1989	3.1409	3.8114	2.6096	1.7723	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	120.911	C1	C2	C4	121.122
C2	C1	H7	121.748	C2	C1	H8	121.588
C2	C3	C5	112.178	C2	C3	C6	112.178
C2	C3	H9	106.591	C2	C4	H10	110.923
C2	C4	H11	111.470	C2	C4	H12	111.470
C3	C2	C4	117.967	C3	C5	H13	110.301
C3	C5	H14	111.175	C3	C5	H15	111.521
C3	C6	H16	110.301	C3	C6	H17	111.175
C3	C6	H18	111.521	C5	C3	C6	110.807
C5	C3	H9	107.379	C6	C3	H9	107.379
H7	C1	H8	116.664	H10	C4	H11	107.958
H10	C4	H12	107.958	H11	C4	H12	106.872
H13	C5	H14	108.078	H13	C5	H15	107.450
H14	C5	H15	108.168	H16	C6	H17	108.078
H16	C6	H18	107.450	H17	C6	H18	108.168

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.603
2	C	-0.033
3	C	0.055
4	C	0.652
5	C	1.260
6	C	1.260
7	H	-0.783
8	H	-0.789
9	H	-0.639
10	H	-0.413
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	-39.854	-0.843	0.000
y	-0.843	-40.731	0.000
z	0.000	0.000	-42.459

Traceless
	x	y	z
x	1.741	-0.843	0.000
y	-0.843	0.425	0.000
z	0.000	0.000	-2.166

Polar
3z²-r²	-4.332
x²-y²	0.877
xy	-0.843
xz	0.000
yz	0.000

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

	x	y	z
x	11.540	0.833	0.000
y	0.833	13.001	0.000
z	0.000	0.000	10.346

<r²> (average value of r²) Å²

<r²>	192.770
(<r²>)^1/2	13.884

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

using model chemistry: B3LYP/aug-cc-pVDZ

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: B3LYP/aug-cc-pVDZ

States and conformations

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