CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-234.444457
Energy at 298.15K
HF Energy	-234.444457
Nuclear repulsion energy	243.642528

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 M06-2X/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3105	11.52
2	A'	3156	3026	4.47
3	A'	3141	3011	16.57
4	A'	3137	3008	6.88
5	A'	3110	2981	45.54
6	A'	3062	2936	8.02
7	A'	3043	2918	17.53
8	A'	3023	2898	6.44
9	A'	1756	1684	12.08
10	A'	1574	1509	17.58
11	A'	1568	1503	3.93
12	A'	1551	1487	13.40
13	A'	1504	1442	0.41
14	A'	1466	1406	10.41
15	A'	1449	1389	13.38
16	A'	1372	1315	3.08
17	A'	1332	1277	0.70
18	A'	1219	1169	3.75
19	A'	1145	1097	18.22
20	A'	1044	1000	2.22
21	A'	983	942	0.40
22	A'	910	872	1.67
23	A'	741	710	1.25
24	A'	521	500	2.31
25	A'	449	431	0.28
26	A'	338	324	0.27
27	A'	293	281	0.21
28	A'	265	254	0.37
29	A"	3139	3010	17.16
30	A"	3103	2975	0.34
31	A"	3073	2946	14.93
32	A"	3040	2915	7.21
33	A"	1561	1497	0.36
34	A"	1553	1489	2.55
35	A"	1538	1474	12.81
36	A"	1446	1386	9.62
37	A"	1372	1316	1.38
38	A"	1149	1102	1.62
39	A"	1095	1050	5.80
40	A"	995	954	0.17
41	A"	982	942	51.61
42	A"	960	921	0.00
43	A"	757	726	0.35
44	A"	552	529	10.33
45	A"	280	268	0.14
46	A"	213	204	0.80
47	A"	107	103	0.17
48	A"	92i	88i	0.22

Unscaled Zero Point Vibrational Energy (zpe) 36606.6 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 35094.7 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 M06-2X/3-21G

A	B	C
0.14725	0.08365	0.08267

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.760	-1.073	0.000
C2	-0.493	-0.662	0.000
C3	-0.137	0.819	0.000
C4	0.664	-1.644	0.000
C5	0.664	1.198	1.265
C6	0.664	1.198	-1.265
H7	-2.018	-2.127	0.000
H8	-2.585	-0.368	0.000
H9	-1.076	1.387	0.000
H10	0.296	-2.673	0.000
H11	1.294	-1.503	-0.886
H12	1.294	-1.503	0.886
H13	0.841	2.278	1.289
H14	0.117	0.911	2.169
H15	1.636	0.694	1.266
H16	0.841	2.278	-1.289
H17	0.117	0.911	-2.169
H18	1.636	0.694	-1.266

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3325	2.4926	2.4903	3.5542	3.5542	1.0859	1.0853	2.5530	2.6054	3.2093	3.2093	4.4338	3.4872	4.0324	4.4338	3.4872	4.0324
C2	1.3325		1.5233	1.5167	2.5293	2.5293	2.1156	2.1134	2.1305	2.1599	2.1644	2.1644	3.4766	2.7473	2.8237	3.4766	2.7473	2.8237
C3	2.4926	1.5233		2.5900	1.5446	1.5446	3.4959	2.7206	1.0971	3.5190	2.8686	2.8686	2.1791	2.1854	2.1826	2.1791	2.1854	2.1826
C4	2.4903	1.5167	2.5900		3.1106	3.1106	2.7255	3.4906	3.4946	1.0931	1.0962	1.0962	4.1323	3.3949	2.8309	4.1323	3.3949	2.8309
C5	3.5542	2.5293	1.5446	3.1106		2.5301	4.4558	3.8222	2.1595	4.0891	3.5101	2.7998	1.0951	1.0944	1.0952	2.7790	3.4888	2.7576
C6	3.5542	2.5293	1.5446	3.1106	2.5301		4.4558	3.8222	2.1595	4.0891	2.7998	3.5101	2.7790	3.4888	2.7576	1.0951	1.0944	1.0952
H7	1.0859	2.1156	3.4959	2.7255	4.4558	4.4558		1.8486	3.6385	2.3778	3.4854	3.4854	5.4083	4.3004	4.7876	5.4083	4.3004	4.7876
H8	1.0853	2.1134	2.7206	3.4906	3.8222	3.8222	1.8486		2.3145	3.6898	4.1383	4.1383	4.5171	3.6934	4.5335	4.5171	3.6934	4.5335
H9	2.5530	2.1305	1.0971	3.4946	2.1595	2.1595	3.6385	2.3145		4.2855	3.8415	3.8415	2.4764	2.5207	3.0723	2.4764	2.5207	3.0723
H10	2.6054	2.1599	3.5190	1.0931	4.0891	4.0891	2.3778	3.6898	4.2855		1.7746	1.7746	5.1454	4.1924	3.8389	5.1454	4.1924	3.8389
H11	3.2093	2.1644	2.8686	1.0962	3.5101	2.7998	3.4854	4.1383	3.8415	1.7746		1.7714	4.3860	4.0670	3.0944	3.8301	2.9762	2.2563
H12	3.2093	2.1644	2.8686	1.0962	2.7998	3.5101	3.4854	4.1383	3.8415	1.7746	1.7714		3.8301	2.9762	2.2563	4.3860	4.0670	3.0944
H13	4.4338	3.4766	2.1791	4.1323	1.0951	2.7790	5.4083	4.5171	2.4764	5.1454	4.3860	3.8301		1.7800	1.7727	2.5783	3.7883	3.1095
H14	3.4872	2.7473	2.1854	3.3949	1.0944	3.4888	4.3004	3.6934	2.5207	4.1924	4.0670	2.9762	1.7800		1.7802	3.7883	4.3372	3.7615
H15	4.0324	2.8237	2.1826	2.8309	1.0952	2.7576	4.7876	4.5335	3.0723	3.8389	3.0944	2.2563	1.7727	1.7802		3.1095	3.7615	2.5315
H16	4.4338	3.4766	2.1791	4.1323	2.7790	1.0951	5.4083	4.5171	2.4764	5.1454	3.8301	4.3860	2.5783	3.7883	3.1095		1.7800	1.7727
H17	3.4872	2.7473	2.1854	3.3949	3.4888	1.0944	4.3004	3.6934	2.5207	4.1924	2.9762	4.0670	3.7883	4.3372	3.7615	1.7800		1.7802
H18	4.0324	2.8237	2.1826	2.8309	2.7576	1.0952	4.7876	4.5335	3.0723	3.8389	2.2563	3.0944	3.1095	3.7615	2.5315	1.7727	1.7802

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	121.429	C1	C2	C4	121.722
C2	C1	H7	121.713	C2	C1	H8	121.545
C2	C3	C5	111.063	C2	C3	C6	111.063
C2	C3	H9	107.682	C2	C4	H10	110.659
C2	C4	H11	110.831	C2	C4	H12	110.831
C3	C2	C4	116.849	C3	C5	H13	110.116
C3	C5	H14	110.652	C3	C5	H15	110.382
C3	C6	H16	110.116	C3	C6	H17	110.652
C3	C6	H18	110.382	C5	C3	C6	109.972
C5	C3	H9	108.480	C6	C3	H9	108.480
H7	C1	H8	116.742	H10	C4	H11	108.309
H10	C4	H12	108.309	H11	C4	H12	107.796
H13	C5	H14	108.776	H13	C5	H15	108.065
H14	C5	H15	108.788	H16	C6	H17	108.776
H16	C6	H18	108.065	H17	C6	H18	108.788

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.384
2	C	0.021
3	C	-0.333
4	C	-0.601
5	C	-0.535
6	C	-0.535
7	H	0.184
8	H	0.185
9	H	0.207
10	H	0.205
11	H	0.208
12	H	0.208
13	H	0.195
14	H	0.202
15	H	0.189
16	H	0.195
17	H	0.202
18	H	0.189

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

	x	y	z	Total
	0.401	0.156	0.000	0.431
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.401	-0.487	0.000
y	-0.487	-38.675	0.000
z	0.000	0.000	-41.670

Traceless
	x	y	z
x	0.771	-0.487	0.000
y	-0.487	1.860	0.000
z	0.000	0.000	-2.632

Polar
3z²-r²	-5.264
x²-y²	-0.726
xy	-0.487
xz	0.000
yz	0.000

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

	x	y	z
x	9.984	0.950	0.000
y	0.950	9.143	0.000
z	0.000	0.000	6.897

<r²> (average value of r²) Å²

<r²>	190.128
(<r²>)^1/2	13.789

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

using model chemistry: M06-2X/3-21G

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: M06-2X/3-21G

States and conformations

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