CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-235.902808
Energy at 298.15K	-235.915099
HF Energy	-235.902808
Nuclear repulsion energy	243.166151

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3090	28.27
2	A'	3122	3017	19.21
3	A'	3105	3001	30.54
4	A'	3098	2993	40.55
5	A'	3091	2987	94.67
6	A'	3033	2930	34.87
7	A'	3026	2924	5.15
8	A'	3022	2920	22.89
9	A'	1711	1654	17.80
10	A'	1532	1480	11.83
11	A'	1525	1474	5.65
12	A'	1513	1462	13.75
13	A'	1463	1414	0.94
14	A'	1433	1385	4.32
15	A'	1424	1376	8.22
16	A'	1353	1307	3.52
17	A'	1305	1261	0.30
18	A'	1194	1153	2.59
19	A'	1118	1081	10.34
20	A'	1017	983	1.35
21	A'	963	931	0.84
22	A'	899	869	1.39
23	A'	728	704	1.03
24	A'	524	506	0.94
25	A'	446	431	0.94
26	A'	334	323	0.18
27	A'	277	268	0.50
28	A'	258	249	0.02
29	A"	3095	2991	21.47
30	A"	3086	2982	4.21
31	A"	3070	2966	32.30
32	A"	3026	2924	28.34
33	A"	1516	1465	0.09
34	A"	1508	1457	1.06
35	A"	1496	1445	11.45
36	A"	1409	1362	6.44
37	A"	1351	1306	2.12
38	A"	1125	1087	2.97
39	A"	1071	1035	0.52
40	A"	966	934	0.00
41	A"	936	905	2.47
42	A"	915	884	43.56
43	A"	743	718	0.73
44	A"	556	537	8.90
45	A"	257	249	0.08
46	A"	217	210	0.51
47	A"	163	158	0.14
48	A"	48	47	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36132.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 34914.4 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/6-311G*

A	B	C
0.14718	0.08261	0.08188

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.954	-1.816	0.000
C2	-0.064	-0.822	0.000
C3	-0.515	0.632	0.000
C4	1.420	-1.105	0.000
C5	-0.064	1.382	1.267
C6	-0.064	1.382	-1.267
H7	-0.651	-2.859	0.000
H8	-2.024	-1.625	0.000
H9	-1.612	0.622	0.000
H10	1.616	-2.179	0.000
H11	1.914	-0.678	-0.878
H12	1.914	-0.678	0.878
H13	-0.494	2.388	1.290
H14	-0.383	0.859	2.172
H15	1.023	1.493	1.307
H16	-0.494	2.388	-1.290
H17	-0.383	0.859	-2.172
H18	1.023	1.493	-1.307

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3338	2.4866	2.4779	3.5525	3.5525	1.0863	1.0862	2.5249	2.5956	3.2083	3.2083	4.4207	3.4928	4.0703	4.4207	3.4928	4.0703
C2	1.3338		1.5227	1.5105	2.5421	2.5421	2.1192	2.1177	2.1169	2.1594	2.1691	2.1691	3.4861	2.7655	2.8727	3.4861	2.7655	2.8727
C3	2.4866	1.5227		2.6004	1.5395	1.5395	3.4932	2.7148	1.0963	3.5276	2.8961	2.8961	2.1788	2.1881	2.1949	2.1788	2.1881	2.1949
C4	2.4779	1.5105	2.6004		3.1610	3.1610	2.7131	3.4824	3.4890	1.0916	1.0949	1.0949	4.1866	3.4391	2.9356	4.1866	3.4391	2.9356
C5	3.5525	2.5421	1.5395	3.1610		2.5330	4.4643	3.8062	2.1391	4.1361	3.5713	2.8818	1.0940	1.0932	1.0938	2.7808	3.4928	2.7960
C6	3.5525	2.5421	1.5395	3.1610	2.5330		4.4643	3.8062	2.1391	4.1361	2.8818	3.5713	2.7808	3.4928	2.7960	1.0940	1.0932	1.0938
H7	1.0863	2.1192	3.4932	2.7131	4.4643	4.4643		1.8455	3.6111	2.3662	3.4795	3.4795	5.4048	4.3143	4.8425	5.4048	4.3143	4.8425
H8	1.0862	2.1177	2.7148	3.4824	3.8062	3.8062	1.8455		2.2850	3.6813	4.1442	4.1442	4.4841	3.6856	4.5517	4.4841	3.6856	4.5517
H9	2.5249	2.1169	1.0963	3.4890	2.1391	2.1391	3.6111	2.2850		4.2736	3.8588	3.8588	2.4555	2.5068	3.0675	2.4555	2.5068	3.0675
H10	2.5956	2.1594	3.5276	1.0916	4.1361	4.1361	2.3662	3.6813	4.2736		1.7650	1.7650	5.1934	4.2362	3.9428	5.1934	4.2362	3.9428
H11	3.2083	2.1691	2.8961	1.0949	3.5713	2.8818	3.4795	4.1442	3.8588	1.7650		1.7566	4.4605	4.1162	3.2064	3.9196	3.0515	2.3852
H12	3.2083	2.1691	2.8961	1.0949	2.8818	3.5713	3.4795	4.1442	3.8588	1.7650	1.7566		3.9196	3.0515	2.3852	4.4605	4.1162	3.2064
H13	4.4207	3.4861	2.1788	4.1866	1.0940	2.7808	5.4048	4.4841	2.4555	5.1934	4.4605	3.9196		1.7681	1.7615	2.5803	3.7863	3.1381
H14	3.4928	2.7655	2.1881	3.4391	1.0932	3.4928	4.3143	3.6856	2.5068	4.2362	4.1162	3.0515	1.7681		1.7686	3.7863	4.3444	3.8058
H15	4.0703	2.8727	2.1949	2.9356	1.0938	2.7960	4.8425	4.5517	3.0675	3.9428	3.2064	2.3852	1.7615	1.7686		3.1381	3.8058	2.6140
H16	4.4207	3.4861	2.1788	4.1866	2.7808	1.0940	5.4048	4.4841	2.4555	5.1934	3.9196	4.4605	2.5803	3.7863	3.1381		1.7681	1.7615
H17	3.4928	2.7655	2.1881	3.4391	3.4928	1.0932	4.3143	3.6856	2.5068	4.2362	3.0515	4.1162	3.7863	4.3444	3.8058	1.7681		1.7686
H18	4.0703	2.8727	2.1949	2.9356	2.7960	1.0938	4.8425	4.5517	3.0675	3.9428	2.3852	3.2064	3.1381	3.8058	2.6140	1.7615	1.7686

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	120.897	C1	C2	C4	121.065
C2	C1	H7	121.915	C2	C1	H8	121.774
C2	C3	C5	112.233	C2	C3	C6	112.233
C2	C3	H9	106.730	C2	C4	H10	111.146
C2	C4	H11	111.732	C2	C4	H12	111.732
C3	C2	C4	118.037	C3	C5	H13	110.509
C3	C5	H14	111.297	C3	C5	H15	111.805
C3	C6	H16	110.509	C3	C6	H17	111.297
C3	C6	H18	111.805	C5	C3	C6	110.708
C5	C3	H9	107.303	C6	C3	H9	107.303
H7	C1	H8	116.311	H10	C4	H11	107.654
H10	C4	H12	107.654	H11	C4	H12	106.682
H13	C5	H14	107.870	H13	C5	H15	107.241
H14	C5	H15	107.937	H16	C6	H17	107.870
H16	C6	H18	107.241	H17	C6	H18	107.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.459
2	C	0.145
3	C	-0.272
4	C	-0.677
5	C	-0.609
6	C	-0.609
7	H	0.191
8	H	0.192
9	H	0.201
10	H	0.214
11	H	0.218
12	H	0.218
13	H	0.206
14	H	0.213
15	H	0.202
16	H	0.206
17	H	0.213
18	H	0.202

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

	x	y	z	Total
	0.247	0.343	0.000	0.423
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.504	-0.724	0.000
y	-0.724	-40.217	0.000
z	0.000	0.000	-42.277

Traceless
	x	y	z
x	1.743	-0.724	0.000
y	-0.724	0.673	0.000
z	0.000	0.000	-2.416

Polar
3z²-r²	-4.832
x²-y²	0.713
xy	-0.724
xz	0.000
yz	0.000

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

	x	y	z
x	10.317	0.834	0.000
y	0.834	11.670	0.000
z	0.000	0.000	8.532

<r²> (average value of r²) Å²

<r²>	192.207
(<r²>)^1/2	13.864

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

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

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