CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-235.575936
Energy at 298.15K	-235.588277
HF Energy	-235.293146
Nuclear repulsion energy	243.600602

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3271	20.65
2	A'	3184	3184	11.42
3	A'	3168	3168	26.67
4	A'	3162	3162	24.46
5	A'	3156	3156	75.33
6	A'	3080	3080	27.86
7	A'	3075	3075	4.42
8	A'	3071	3071	23.76
9	A'	1732	1732	10.72
10	A'	1549	1549	6.28
11	A'	1543	1543	5.03
12	A'	1531	1531	8.24
13	A'	1484	1484	0.99
14	A'	1451	1451	1.75
15	A'	1442	1442	5.58
16	A'	1367	1367	4.49
17	A'	1330	1330	0.52
18	A'	1213	1213	2.31
19	A'	1130	1130	10.34
20	A'	1025	1025	1.34
21	A'	984	984	0.51
22	A'	915	915	1.32
23	A'	742	742	1.04
24	A'	527	527	1.08
25	A'	445	445	0.98
26	A'	334	334	0.21
27	A'	281	281	0.39
28	A'	264	264	0.11
29	A"	3161	3161	17.55
30	A"	3152	3152	2.58
31	A"	3136	3136	25.68
32	A"	3075	3075	23.73
33	A"	1536	1536	0.14
34	A"	1527	1527	0.67
35	A"	1513	1513	6.81
36	A"	1428	1428	3.17
37	A"	1370	1370	2.64
38	A"	1146	1146	2.06
39	A"	1084	1084	0.42
40	A"	982	982	0.05
41	A"	945	945	1.86
42	A"	922	922	35.90
43	A"	752	752	0.46
44	A"	556	556	5.93
45	A"	265	265	0.01
46	A"	216	216	0.29
47	A"	170	170	0.16
48	A"	41	41	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36716.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36716.4 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 B2PLYP/6-31G**

A	B	C
0.14762	0.08307	0.08221

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.954	-1.817	0.000
C2	-0.063	-0.818	0.000
C3	-0.518	0.631	0.000
C4	1.419	-1.097	0.000
C5	-0.063	1.378	1.263
C6	-0.063	1.378	-1.263
H7	-0.646	-2.856	0.000
H8	-2.021	-1.625	0.000
H9	-1.613	0.620	0.000
H10	1.613	-2.170	0.000
H11	1.909	-0.667	-0.878
H12	1.909	-0.667	0.878
H13	-0.483	2.386	1.283
H14	-0.388	0.856	2.166
H15	1.024	1.475	1.300
H16	-0.483	2.386	-1.283
H17	-0.388	0.856	-2.166
H18	1.024	1.475	-1.300

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3386	2.4866	2.4804	3.5488	3.5488	1.0840	1.0839	2.5244	2.5920	3.2081	3.2081	4.4193	3.4869	4.0543	4.4193	3.4869	4.0543
C2	1.3386		1.5188	1.5086	2.5330	2.5330	2.1194	2.1178	2.1143	2.1539	2.1641	2.1641	3.4766	2.7569	2.8509	3.4766	2.7569	2.8509
C3	2.4866	1.5188		2.5960	1.5361	1.5361	3.4894	2.7113	1.0954	3.5198	2.8890	2.8890	2.1740	2.1817	2.1861	2.1740	2.1817	2.1861
C4	2.4804	1.5086	2.5960		3.1491	3.1491	2.7124	3.4808	3.4849	1.0905	1.0933	1.0933	4.1708	3.4310	2.9082	4.1708	3.4310	2.9082
C5	3.5488	2.5330	1.5361	3.1491		2.5267	4.4560	3.8007	2.1383	4.1221	3.5575	2.8669	1.0925	1.0918	1.0925	2.7707	3.4840	2.7860
C6	3.5488	2.5330	1.5361	3.1491	2.5267		4.4560	3.8007	2.1383	4.1221	2.8669	3.5575	2.7707	3.4840	2.7860	1.0925	1.0918	1.0925
H7	1.0840	2.1194	3.4894	2.7124	4.4560	4.4560		1.8459	3.6081	2.3607	3.4766	3.4766	5.3989	4.3056	4.8197	5.3989	4.3056	4.8197
H8	1.0839	2.1178	2.7113	3.4808	3.8007	3.8007	1.8459		2.2820	3.6753	4.1395	4.1395	4.4832	3.6768	4.5357	4.4832	3.6768	4.5357
H9	2.5244	2.1143	1.0954	3.4849	2.1383	2.1383	3.6081	2.2820		4.2656	3.8515	3.8515	2.4578	2.5001	3.0620	2.4578	2.5001	3.0620
H10	2.5920	2.1539	3.5198	1.0905	4.1221	4.1221	2.3607	3.6753	4.2656		1.7654	1.7654	5.1767	4.2254	3.9139	5.1767	4.2254	3.9139
H11	3.2081	2.1641	2.8890	1.0933	3.5575	2.8669	3.4766	4.1395	3.8515	1.7654		1.7559	4.4400	4.1062	3.1799	3.8998	3.0420	2.3553
H12	3.2081	2.1641	2.8890	1.0933	2.8669	3.5575	3.4766	4.1395	3.8515	1.7654	1.7559		3.8998	3.0420	2.3553	4.4400	4.1062	3.1799
H13	4.4193	3.4766	2.1740	4.1708	1.0925	2.7707	5.3989	4.4832	2.4578	5.1767	4.4400	3.8998		1.7690	1.7618	2.5659	3.7743	3.1263
H14	3.4869	2.7569	2.1817	3.4310	1.0918	3.4840	4.3056	3.6768	2.5001	4.2254	4.1062	3.0420	1.7690		1.7681	3.7743	4.3324	3.7931
H15	4.0543	2.8509	2.1861	2.9082	1.0925	2.7860	4.8197	4.5357	3.0620	3.9139	3.1799	2.3553	1.7618	1.7681		3.1263	3.7931	2.5994
H16	4.4193	3.4766	2.1740	4.1708	2.7707	1.0925	5.3989	4.4832	2.4578	5.1767	3.8998	4.4400	2.5659	3.7743	3.1263		1.7690	1.7618
H17	3.4869	2.7569	2.1817	3.4310	3.4840	1.0918	4.3056	3.6768	2.5001	4.2254	3.0420	4.1062	3.7743	4.3324	3.7931	1.7690		1.7681
H18	4.0543	2.8509	2.1861	2.9082	2.7860	1.0925	4.8197	4.5357	3.0620	3.9139	2.3553	3.1799	3.1263	3.7931	2.5994	1.7618	1.7681

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	120.845	C1	C2	C4	121.081
C2	C1	H7	121.705	C2	C1	H8	121.552
C2	C3	C5	112.023	C2	C3	C6	112.023
C2	C3	H9	106.835	C2	C4	H10	110.911
C2	C4	H11	111.561	C2	C4	H12	111.561
C3	C2	C4	118.074	C3	C5	H13	110.449
C3	C5	H14	111.114	C3	C5	H15	111.416
C3	C6	H16	110.449	C3	C6	H17	111.114
C3	C6	H18	111.416	C5	C3	C6	110.656
C5	C3	H9	107.510	C6	C3	H9	107.510
H7	C1	H8	116.742	H10	C4	H11	107.886
H10	C4	H12	107.886	H11	C4	H12	106.836
H13	C5	H14	108.161	H13	C5	H15	107.468
H14	C5	H15	108.090	H16	C6	H17	108.161
H16	C6	H18	107.468	H17	C6	H18	108.090

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.294
2	C	0.158
3	C	-0.123
4	C	-0.369
5	C	-0.315
6	C	-0.315
7	H	0.091
8	H	0.092
9	H	0.096
10	H	0.112
11	H	0.117
12	H	0.117
13	H	0.104
14	H	0.110
15	H	0.103
16	H	0.104
17	H	0.110
18	H	0.103

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

	x	y	z	Total
	0.264	0.347	0.000	0.436
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.007	-0.602	0.000
y	-0.602	-39.641	0.000
z	0.000	0.000	-41.283

Traceless
	x	y	z
x	1.455	-0.602	0.000
y	-0.602	0.503	0.000
z	0.000	0.000	-1.958

Polar
3z²-r²	-3.917
x²-y²	0.635
xy	-0.602
xz	0.000
yz	0.000

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

	x	y	z
x	9.564	0.759	0.000
y	0.759	10.850	0.000
z	0.000	0.000	7.589

<r²> (average value of r²) Å²

<r²>	190.993
(<r²>)^1/2	13.820

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

using model chemistry: B2PLYP/6-31G**

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: B2PLYP/6-31G**

States and conformations

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