CCCBDB calculation results Page

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

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-232.689255
Energy at 298.15K	-232.700868
HF Energy	-232.689255
Nuclear repulsion energy	239.788458

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3177	0.60
2	A'	3422	3126	3.54
3	A'	3418	3123	0.31
4	A'	3416	3121	4.70
5	A'	3327	3039	9.50
6	A'	3301	3016	2.65
7	A'	3248	2967	2.17
8	A'	3237	2957	1.26
9	A'	1812	1656	2.65
10	A'	1654	1511	3.47
11	A'	1650	1508	5.86
12	A'	1635	1494	5.44
13	A'	1543	1409	1.61
14	A'	1535	1402	0.53
15	A'	1516	1385	1.79
16	A'	1418	1295	7.52
17	A'	1373	1255	5.28
18	A'	1256	1148	4.34
19	A'	1164	1063	20.86
20	A'	1059	968	2.98
21	A'	1014	926	0.35
22	A'	945	863	1.26
23	A'	758	693	1.31
24	A'	529	484	1.55
25	A'	432	395	0.23
26	A'	329	301	0.28
27	A'	268	245	0.27
28	A'	232	212	0.02
29	A"	3420	3125	0.58
30	A"	3415	3120	0.53
31	A"	3384	3092	0.94
32	A"	3248	2967	3.05
33	A"	1648	1505	0.15
34	A"	1643	1501	0.08
35	A"	1627	1486	5.87
36	A"	1516	1385	0.44
37	A"	1430	1307	3.14
38	A"	1194	1091	1.91
39	A"	1122	1025	3.01
40	A"	1026	937	0.27
41	A"	992	906	2.41
42	A"	935	854	22.50
43	A"	774	708	0.08
44	A"	550	503	3.78
45	A"	245	224	0.17
46	A"	206	188	0.29
47	A"	125	115	0.06
48	A"	29	27	0.06

Unscaled Zero Point Vibrational Energy (zpe) 38747.4 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 35399.6 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 PBEPBE/STO-3G

A	B	C
0.14297	0.08041	0.07963

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.959	-1.847	0.000
C2	-0.066	-0.837	0.000
C3	-0.536	0.643	0.000
C4	1.447	-1.109	0.000
C5	-0.066	1.401	1.286
C6	-0.066	1.401	-1.286
H7	-0.643	-2.903	0.000
H8	-2.045	-1.661	0.000
H9	-1.647	0.632	0.000
H10	1.646	-2.196	0.000
H11	1.931	-0.666	-0.893
H12	1.931	-0.666	0.893
H13	-0.486	2.424	1.297
H14	-0.405	0.873	2.197
H15	1.037	1.481	1.317
H16	-0.486	2.424	-1.297
H17	-0.405	0.873	-2.197
H18	1.037	1.481	-1.317

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3489	2.5258	2.5172	3.6063	3.6063	1.1016	1.1015	2.5731	2.6279	3.2477	3.2477	4.4891	3.5401	4.0980	4.4891	3.5401	4.0980
C2	1.3489		1.5524	1.5373	2.5813	2.5813	2.1449	2.1441	2.1587	2.1853	2.1940	2.1940	3.5347	2.8043	2.8845	3.5347	2.8043	2.8845
C3	2.5258	1.5524		2.6460	1.5655	1.5655	3.5470	2.7543	1.1119	3.5800	2.9317	2.9317	2.2043	2.2126	2.2156	2.2043	2.2126	2.2156
C4	2.5172	1.5373	2.6460		3.2007	3.2007	2.7544	3.5356	3.5509	1.1050	1.1083	1.1083	4.2315	3.4907	2.9343	4.2315	3.4907	2.9343
C5	3.6063	2.5813	1.5655	3.2007		2.5725	4.5288	3.8666	2.1791	4.1860	3.6068	2.9005	1.1063	1.1060	1.1055	2.8104	3.5391	2.8281
C6	3.6063	2.5813	1.5655	3.2007	2.5725		4.5288	3.8666	2.1791	4.1860	2.9005	3.6068	2.8104	3.5391	2.8281	1.1063	1.1060	1.1055
H7	1.1016	2.1449	3.5470	2.7544	4.5288	4.5288		1.8725	3.6745	2.3950	3.5252	3.5252	5.4847	4.3745	4.8754	5.4847	4.3745	4.8754
H8	1.1015	2.1441	2.7543	3.5356	3.8666	3.8666	1.8725		2.3274	3.7289	4.1949	4.1949	4.5610	3.7332	4.5937	4.5610	3.7332	4.5937
H9	2.5731	2.1587	1.1119	3.5509	2.1791	2.1791	3.6745	2.3274		4.3407	3.9100	3.9100	2.4986	2.5352	3.1079	2.4986	2.5352	3.1079
H10	2.6279	2.1853	3.5800	1.1050	4.1860	4.1860	2.3950	3.7289	4.3407		1.7949	1.7949	5.2512	4.2953	3.9528	5.2512	4.2953	3.9528
H11	3.2477	2.1940	2.9317	1.1083	3.6068	2.9005	3.5252	4.1949	3.9100	1.7949		1.7866	4.4934	4.1681	3.2082	3.9440	3.0861	2.3637
H12	3.2477	2.1940	2.9317	1.1083	2.9005	3.6068	3.5252	4.1949	3.9100	1.7949	1.7866		3.9440	3.0861	2.3637	4.4934	4.1681	3.2082
H13	4.4891	3.5347	2.2043	4.2315	1.1063	2.8104	5.4847	4.5610	2.4986	5.2512	4.4934	3.9440		1.7951	1.7917	2.5944	3.8237	3.1692
H14	3.5401	2.8043	2.2126	3.4907	1.1060	3.5391	4.3745	3.7332	2.5352	4.2953	4.1681	3.0861	1.7951		1.7950	3.8237	4.3934	3.8463
H15	4.0980	2.8845	2.2156	2.9343	1.1055	2.8281	4.8754	4.5937	3.1079	3.9528	3.2082	2.3637	1.7917	1.7950		3.1692	3.8463	2.6340
H16	4.4891	3.5347	2.2043	4.2315	2.8104	1.1063	5.4847	4.5610	2.4986	5.2512	3.9440	4.4934	2.5944	3.8237	3.1692		1.7951	1.7917
H17	3.5401	2.8043	2.2126	3.4907	3.5391	1.1060	4.3745	3.7332	2.5352	4.2953	3.0861	4.1681	3.8237	4.3934	3.8463	1.7951		1.7950
H18	4.0980	2.8845	2.2156	2.9343	2.8281	1.1055	4.8754	4.5937	3.1079	3.9528	2.3637	3.2082	3.1692	3.8463	2.6340	1.7917	1.7950

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	120.889	C1	C2	C4	121.288
C2	C1	H7	121.835	C2	C1	H8	121.764
C2	C3	C5	111.766	C2	C3	C6	111.766
C2	C3	H9	107.070	C2	C4	H10	110.527
C2	C4	H11	111.020	C2	C4	H12	111.020
C3	C2	C4	117.824	C3	C5	H13	109.996
C3	C5	H14	110.657	C3	C5	H15	110.921
C3	C6	H16	109.996	C3	C6	H17	110.657
C3	C6	H18	110.921	C5	C3	C6	110.502
C5	C3	H9	107.755	C6	C3	H9	107.755
H7	C1	H8	116.402	H10	C4	H11	108.374
H10	C4	H12	108.374	H11	C4	H12	107.410
H13	C5	H14	108.469	H13	C5	H15	108.206
H14	C5	H15	108.515	H16	C6	H17	108.469
H16	C6	H18	108.206	H17	C6	H18	108.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	C	0.002
3	C	-0.057
4	C	-0.239
5	C	-0.232
6	C	-0.232
7	H	0.073
8	H	0.073
9	H	0.077
10	H	0.083
11	H	0.084
12	H	0.084
13	H	0.077
14	H	0.079
15	H	0.076
16	H	0.077
17	H	0.079
18	H	0.076

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

	x	y	z	Total
	0.252	0.350	0.000	0.431
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.972	-0.500	0.000
y	-0.500	-36.549	0.000
z	0.000	0.000	-37.784

Traceless
	x	y	z
x	1.194	-0.500	0.000
y	-0.500	0.329	0.000
z	0.000	0.000	-1.523

Polar
3z²-r²	-3.046
x²-y²	0.577
xy	-0.500
xz	0.000
yz	0.000

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

	x	y	z
x	5.370	0.632	0.000
y	0.632	6.186	0.000
z	0.000	0.000	3.771

<r²> (average value of r²) Å²

<r²>	194.265
(<r²>)^1/2	13.938

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

using model chemistry: PBEPBE/STO-3G

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: PBEPBE/STO-3G

States and conformations

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