CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-235.877754
Energy at 298.15K	-235.890026
HF Energy	-235.877754
Nuclear repulsion energy	242.747635

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3106	22.73
2	A'	3141	3028	12.39
3	A'	3119	3007	26.59
4	A'	3110	2999	34.86
5	A'	3103	2992	81.72
6	A'	3038	2929	36.22
7	A'	3032	2924	4.62
8	A'	3030	2921	28.37
9	A'	1708	1647	23.34
10	A'	1518	1463	11.93
11	A'	1511	1457	5.02
12	A'	1498	1445	14.17
13	A'	1456	1404	0.22
14	A'	1424	1373	3.25
15	A'	1414	1363	8.39
16	A'	1344	1296	5.04
17	A'	1302	1255	0.38
18	A'	1188	1145	2.04
19	A'	1112	1072	9.53
20	A'	1010	974	1.29
21	A'	962	927	0.82
22	A'	898	866	1.36
23	A'	728	702	0.96
24	A'	523	504	0.86
25	A'	443	427	0.94
26	A'	333	321	0.18
27	A'	277	268	0.56
28	A'	255	246	0.04
29	A"	3109	2997	17.87
30	A"	3099	2988	2.67
31	A"	3084	2973	23.71
32	A"	3032	2923	31.33
33	A"	1502	1448	0.05
34	A"	1495	1441	1.10
35	A"	1481	1428	10.72
36	A"	1400	1350	6.04
37	A"	1343	1295	2.96
38	A"	1120	1080	3.81
39	A"	1063	1025	0.13
40	A"	963	928	0.00
41	A"	933	899	7.23
42	A"	922	889	42.49
43	A"	740	713	0.97
44	A"	555	535	10.28
45	A"	256	247	0.11
46	A"	215	207	0.62
47	A"	164	158	0.25
48	A"	52	50	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36109.3 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 34816.6 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/6-31+G**

A	B	C
0.14670	0.08234	0.08158

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.958	-1.820	0.000
C2	-0.063	-0.823	0.000
C3	-0.516	0.633	0.000
C4	1.422	-1.107	0.000
C5	-0.063	1.384	1.268
C6	-0.063	1.384	-1.268
H7	-0.652	-2.864	0.000
H8	-2.028	-1.627	0.000
H9	-1.613	0.622	0.000
H10	1.616	-2.183	0.000
H11	1.915	-0.677	-0.881
H12	1.915	-0.677	0.881
H13	-0.490	2.394	1.286
H14	-0.388	0.863	2.175
H15	1.027	1.489	1.309
H16	-0.490	2.394	-1.286
H17	-0.388	0.863	-2.175
H18	1.027	1.489	-1.309

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	2.4932	2.4852	3.5610	3.5610	1.0873	1.0873	2.5289	2.5994	3.2151	3.2151	4.4307	3.5012	4.0750	4.4307	3.5012	4.0750
C2	1.3403		1.5245	1.5125	2.5455	2.5455	2.1245	2.1233	2.1190	2.1610	2.1699	2.1699	3.4899	2.7711	2.8714	3.4899	2.7711	2.8714
C3	2.4932	1.5245		2.6044	1.5420	1.5420	3.4997	2.7198	1.0979	3.5318	2.8977	2.8977	2.1801	2.1910	2.1964	2.1801	2.1910	2.1964
C4	2.4852	1.5125	2.6044		3.1657	3.1657	2.7188	3.4896	3.4935	1.0935	1.0966	1.0966	4.1908	3.4481	2.9339	4.1908	3.4481	2.9339
C5	3.5610	2.5455	1.5420	3.1657		2.5368	4.4724	3.8130	2.1431	4.1417	3.5746	2.8827	1.0959	1.0951	1.0959	2.7792	3.4979	2.8001
C6	3.5610	2.5455	1.5420	3.1657	2.5368		4.4724	3.8130	2.1431	4.1417	2.8827	3.5746	2.7792	3.4979	2.8001	1.0959	1.0951	1.0959
H7	1.0873	2.1245	3.4997	2.7188	4.4724	4.4724		1.8499	3.6159	2.3682	3.4855	3.4855	5.4148	4.3234	4.8456	5.4148	4.3234	4.8456
H8	1.0873	2.1233	2.7198	3.4896	3.8130	3.8130	1.8499		2.2872	3.6861	4.1503	4.1503	4.4930	3.6910	4.5560	4.4930	3.6910	4.5560
H9	2.5289	2.1190	1.0979	3.4935	2.1431	2.1431	3.6159	2.2872		4.2774	3.8612	3.8612	2.4605	2.5083	3.0717	2.4605	2.5083	3.0717
H10	2.5994	2.1610	3.5318	1.0935	4.1417	4.1417	2.3682	3.6861	4.2774		1.7702	1.7702	5.1993	4.2457	3.9425	5.1993	4.2457	3.9425
H11	3.2151	2.1699	2.8977	1.0966	3.5746	2.8827	3.4855	4.1503	3.8612	1.7702		1.7610	4.4610	4.1244	3.2049	3.9208	3.0576	2.3795
H12	3.2151	2.1699	2.8977	1.0966	2.8827	3.5746	3.4855	4.1503	3.8612	1.7702	1.7610		3.9208	3.0576	2.3795	4.4610	4.1244	3.2049
H13	4.4307	3.4899	2.1801	4.1908	1.0959	2.7792	5.4148	4.4930	2.4605	5.1993	4.4610	3.9208		1.7732	1.7661	2.5713	3.7855	3.1383
H14	3.5012	2.7711	2.1910	3.4481	1.0951	3.4979	4.3234	3.6910	2.5083	4.2457	4.1244	3.0576	1.7732		1.7732	3.7855	4.3504	3.8119
H15	4.0750	2.8714	2.1964	2.9339	1.0959	2.8001	4.8456	4.5560	3.0717	3.9425	3.2049	2.3795	1.7661	1.7732		3.1383	3.8119	2.6174
H16	4.4307	3.4899	2.1801	4.1908	2.7792	1.0959	5.4148	4.4930	2.4605	5.1993	3.9208	4.4610	2.5713	3.7855	3.1383		1.7732	1.7661
H17	3.5012	2.7711	2.1910	3.4481	3.4979	1.0951	4.3234	3.6910	2.5083	4.2457	3.0576	4.1244	3.7855	4.3504	3.8119	1.7732		1.7732
H18	4.0750	2.8714	2.1964	2.9339	2.8001	1.0959	4.8456	4.5560	3.0717	3.9425	2.3795	3.2049	3.1383	3.8119	2.6174	1.7661	1.7732

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	120.850	C1	C2	C4	121.063
C2	C1	H7	121.774	C2	C1	H8	121.651
C2	C3	C5	112.220	C2	C3	C6	112.220
C2	C3	H9	106.680	C2	C4	H10	111.016
C2	C4	H11	111.545	C2	C4	H12	111.545
C3	C2	C4	118.086	C3	C5	H13	110.329
C3	C5	H14	111.243	C3	C5	H15	111.629
C3	C6	H16	110.329	C3	C6	H17	111.243
C3	C6	H18	111.629	C5	C3	C6	110.688
C5	C3	H9	107.353	C6	C3	H9	107.353
H7	C1	H8	116.575	H10	C4	H11	107.855
H10	C4	H12	107.855	H11	C4	H12	106.819
H13	C5	H14	108.051	H13	C5	H15	107.373
H14	C5	H15	108.058	H16	C6	H17	108.051
H16	C6	H18	107.373	H17	C6	H18	108.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.416
2	C	0.229
3	C	0.308
4	C	-0.666
5	C	-0.577
6	C	-0.577
7	H	0.123
8	H	0.121
9	H	0.121
10	H	0.146
11	H	0.155
12	H	0.155
13	H	0.143
14	H	0.152
15	H	0.144
16	H	0.143
17	H	0.152
18	H	0.144

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

	x	y	z	Total
	0.306	0.435	0.000	0.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.721	-0.841	0.000
y	-0.841	-40.544	0.000
z	0.000	0.000	-42.467

Traceless
	x	y	z
x	1.784	-0.841	0.000
y	-0.841	0.551	0.000
z	0.000	0.000	-2.335

Polar
3z²-r²	-4.670
x²-y²	0.822
xy	-0.841
xz	0.000
yz	0.000

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

	x	y	z
x	10.867	0.934	0.000
y	0.934	12.332	0.000
z	0.000	0.000	9.581

<r²> (average value of r²) Å²

<r²>	192.890
(<r²>)^1/2	13.888

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

using model chemistry: B3LYP/6-31+G**

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/6-31+G**

States and conformations

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