CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

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

	hartrees
Energy at 0K	-234.443680
Energy at 298.15K	-234.456141
HF Energy	-234.443680
Nuclear repulsion energy	239.295076

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	3180	3013	22.37
2	A	3170	3002	16.03
3	A	3155	2989	24.35
4	A	3143	2977	9.37
5	A	3134	2969	15.59
6	A	3131	2966	4.11
7	A	3128	2963	22.64
8	A	3117	2953	12.61
9	A	3093	2929	11.14
10	A	3080	2917	17.22
11	A	3063	2901	16.86
12	A	3058	2896	20.18
13	A	1789	1695	0.40
14	A	1578	1495	16.04
15	A	1572	1489	1.85
16	A	1569	1486	10.86
17	A	1565	1482	9.73
18	A	1558	1476	2.02
19	A	1557	1475	13.72
20	A	1548	1467	1.27
21	A	1473	1396	5.81
22	A	1465	1388	6.75
23	A	1460	1383	10.01
24	A	1421	1346	2.22
25	A	1372	1299	0.39
26	A	1330	1259	1.39
27	A	1250	1184	0.95
28	A	1168	1106	1.19
29	A	1138	1078	4.83
30	A	1110	1052	0.20
31	A	1108	1049	3.52
32	A	1090	1033	16.24
33	A	1052	996	2.89
34	A	1007	954	1.31
35	A	946	896	6.25
36	A	875	828	17.95
37	A	832	788	2.59
38	A	758	718	1.21
39	A	590	558	4.00
40	A	535	507	2.85
41	A	405	384	0.32
42	A	321	304	0.49
43	A	288	273	0.60
44	A	250	237	0.18
45	A	242	229	0.06
46	A	224	212	3.40
47	A	160	151	0.22
48	A	86	81	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37070.1 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 35112.8 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
0.12838	0.09784	0.06332

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.323	-1.526	-0.474
H2	1.982	-0.942	-1.124
H3	1.879	-2.394	-0.105
H4	0.476	-1.875	-1.073
C5	0.809	-0.650	0.694
H6	1.656	-0.331	1.313
H7	0.144	-1.241	1.331
C8	1.004	1.768	-0.102
H9	0.468	2.581	-0.600
H10	1.409	2.143	0.846
H11	1.855	1.476	-0.731
C12	-2.186	-0.526	0.002
H13	-3.049	-0.205	0.598
H14	-2.566	-0.849	-0.975
H15	-1.735	-1.392	0.491
C16	0.098	0.578	0.147
C17	-1.200	0.607	-0.164
H18	-1.609	1.522	-0.591

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0949	1.0946	1.0944	1.5481	2.1754	2.1752	3.3299	4.1965	3.9002	3.0594	3.6798	4.6909	3.9792	3.2096	2.5122	3.3182	4.2308
H2	1.0949		1.7768	1.7723	2.1840	2.5341	3.0823	3.0568	3.8698	3.7052	2.4529	4.3377	5.3682	4.5515	4.0781	2.7341	3.6669	4.3876
H3	1.0946	1.7768		1.7813	2.1966	2.5129	2.5307	4.2523	5.1941	4.6591	3.9198	4.4751	5.4375	4.7855	3.7975	3.4732	4.2996	5.2662
H4	1.0944	1.7723	1.7813		2.1760	3.0773	2.5089	3.8069	4.4810	4.5497	3.6397	3.1725	4.2434	3.2122	2.7513	2.7655	3.1301	4.0152
C5	1.5481	2.1840	2.1966	2.1760		1.0966	1.0942	2.5528	3.4968	2.8608	2.7648	3.0765	3.8842	3.7704	2.6579	1.5202	2.5201	3.4947
H6	2.1754	2.5341	2.5129	3.0773	1.0966		1.7648	2.6142	3.6812	2.5301	2.7358	4.0646	4.7606	4.8303	3.6473	2.1479	3.3494	4.2094
H7	2.1752	3.0823	2.5307	2.5089	1.0942	1.7648		3.4417	4.2939	3.6450	3.8159	2.7762	3.4353	3.5800	2.0639	2.1704	2.7305	3.7943
C8	3.3299	3.0568	4.2523	3.8069	2.5528	2.6142	3.4417		1.0936	1.0971	1.0976	3.9305	4.5615	4.5117	4.2239	1.5164	2.4915	2.6697
H9	4.1965	3.8698	5.1941	4.4810	3.4968	3.6812	4.2939	1.0936		1.7799	1.7777	4.1301	4.6438	4.5945	4.6722	2.1697	2.6204	2.3316
H10	3.9002	3.7052	4.6591	4.5497	2.8608	2.5301	3.6450	1.0971	1.7799		1.7695	4.5565	5.0446	5.2982	4.7447	2.1583	3.1915	3.3998
H11	3.0594	2.4529	3.9198	3.6397	2.7648	2.7358	3.8159	1.0976	1.7777	1.7695		4.5687	5.3513	5.0008	4.7548	2.1597	3.2258	3.4670
C12	3.6798	4.3377	4.4751	3.1725	3.0765	4.0646	2.7762	3.9305	4.1301	4.5565	4.5687		1.0963	1.0970	1.0925	2.5409	1.5114	2.2083
H13	4.6909	5.3682	5.4375	4.2434	3.8842	4.7606	3.4353	4.5615	4.6438	5.0446	5.3513	1.0963		1.7669	1.7737	3.2738	2.1585	2.5431
H14	3.9792	4.5515	4.7855	3.2122	3.7704	4.8303	3.5800	4.5117	4.5945	5.2982	5.0008	1.0970	1.7669		1.7707	3.2236	2.1553	2.5855
H15	3.2096	4.0781	3.7975	2.7513	2.6579	3.6473	2.0639	4.2239	4.6722	4.7447	4.7548	1.0925	1.7737	1.7707		2.7128	2.1711	3.1109
C16	2.5122	2.7341	3.4732	2.7655	1.5202	2.1479	2.1704	1.5164	2.1697	2.1583	2.1597	2.5409	3.2738	3.2236	2.7128		1.3349	2.0856
C17	3.3182	3.6669	4.2996	3.1301	2.5201	3.3494	2.7305	2.4915	2.6204	3.1915	3.2258	1.5114	2.1585	2.1553	2.1711	1.3349		1.0890
H18	4.2308	4.3876	5.2662	4.0152	3.4947	4.2094	3.7943	2.6697	2.3316	3.3998	3.4670	2.2083	2.5431	2.5855	3.1109	2.0856	1.0890

picture of (Z)-3-methylpent-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.493	C1	C5	H7	109.620
C1	C5	C16	109.915	H2	C1	H3	108.498
H2	C1	H4	108.106	H2	C1	C5	110.270
H3	C1	H4	108.931	H3	C1	C5	111.289
H4	C1	C5	109.674	C5	C16	C8	114.424
C5	C16	C17	123.802	H6	C5	H7	107.325
H6	C5	C16	109.258	H7	C5	C16	111.180
C8	C16	C17	121.680	H9	C8	H10	108.669
H9	C8	H11	108.444	H9	C8	C16	111.436
H10	C8	H11	107.465	H10	C8	C16	110.315
H11	C8	C16	110.397	C12	C17	C16	126.323
C12	C17	H18	115.293	H13	C12	H14	107.335
H13	C12	H15	108.257	H13	C12	C17	110.731
H14	C12	H15	107.940	H14	C12	C17	110.432
H15	C12	C17	111.981	C16	C17	H18	118.380

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.554
2	H	0.195
3	H	0.193
4	H	0.201
5	C	-0.453
6	H	0.202
7	H	0.207
8	C	-0.586
9	H	0.199
10	H	0.205
11	H	0.201
12	C	-0.619
13	H	0.208
14	H	0.209
15	H	0.202
16	C	-0.006
17	C	-0.189
18	H	0.185

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

	x	y	z	Total
	0.134	-0.146	-0.037	0.202
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.378	0.412	0.677
y	0.412	-39.273	-0.850
z	0.677	-0.850	-41.061

Traceless
	x	y	z
x	1.789	0.412	0.677
y	0.412	0.446	-0.850
z	0.677	-0.850	-2.235

Polar
3z²-r²	-4.470
x²-y²	0.895
xy	0.412
xz	0.677
yz	-0.850

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

	x	y	z
x	11.061	0.167	0.617
y	0.167	8.630	-0.303
z	0.617	-0.303	6.752

<r²> (average value of r²) Å²

<r²>	205.516
(<r²>)^1/2	14.336

All results from a given calculation for C₆H₁₂ ((Z)-3-methylpent-2-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 ((Z)-3-methylpent-2-ene)

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

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-3-methylpent-2-ene)