CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-235.818897
Energy at 298.15K	-235.830923
Nuclear repulsion energy	236.471655

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3032	84.53
2	A	3137	3016	48.93
3	A	3133	3012	25.45
4	A	3129	3008	12.96
5	A	3126	3005	65.77
6	A	3097	2977	11.04
7	A	3086	2967	36.11
8	A	3085	2966	41.32
9	A	3040	2922	30.94
10	A	3036	2918	46.63
11	A	3025	2908	46.74
12	A	3020	2903	43.43
13	A	1737	1670	1.91
14	A	1540	1481	18.97
15	A	1526	1467	1.97
16	A	1522	1463	12.94
17	A	1520	1461	12.09
18	A	1514	1455	11.61
19	A	1510	1452	5.66
20	A	1505	1447	7.93
21	A	1443	1387	7.25
22	A	1440	1384	11.56
23	A	1432	1377	13.21
24	A	1401	1347	1.91
25	A	1350	1298	0.92
26	A	1303	1252	2.58
27	A	1245	1197	1.22
28	A	1151	1106	4.37
29	A	1113	1070	4.07
30	A	1086	1044	7.29
31	A	1080	1039	0.52
32	A	1064	1023	11.58
33	A	1031	991	8.89
34	A	1012	973	0.84
35	A	934	897	8.14
36	A	857	824	22.69
37	A	808	776	3.84
38	A	742	713	1.16
39	A	570	548	4.31
40	A	524	504	3.16
41	A	394	379	0.63
42	A	305	293	0.37
43	A	267	257	1.64
44	A	240	231	1.84
45	A	213	205	0.12
46	A	168	162	1.32
47	A	117	112	0.36
48	A	43	41	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36386.7 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 34978.5 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/SDD

A	B	C
0.13343	0.08917	0.06007

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.700	-1.298	-0.445
H2	2.384	-0.583	-0.921
H3	2.306	-2.111	-0.023
H4	1.057	-1.720	-1.228
C5	0.847	-0.616	0.659
H6	1.522	-0.245	1.445
H7	0.209	-1.374	1.129
C8	0.772	1.849	-0.067
H9	0.129	2.634	-0.483
H10	1.182	2.215	0.887
H11	1.625	1.716	-0.748
C12	-2.221	-0.738	-0.035
H13	-3.072	-0.516	0.626
H14	-2.643	-1.009	-1.014
H15	-1.709	-1.621	0.361
C16	0.012	0.546	0.133
C17	-1.309	0.465	-0.160
H18	-1.798	1.366	-0.541

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0976	1.0982	1.0973	1.5526	2.1706	2.1698	3.3026	4.2337	3.7920	3.0293	3.9823	4.9530	4.3897	3.5179	2.5657	3.4995	4.3974
H2	1.0976		1.7741	1.7735	2.2043	2.5408	3.0919	3.0400	3.9521	3.5411	2.4264	4.6918	5.6712	5.0452	4.4124	2.8300	3.9135	4.6284
H3	1.0982	1.7741		1.7786	2.1970	2.4999	2.5035	4.2469	5.2401	4.5609	3.9534	4.7306	5.6468	5.1660	4.0627	3.5134	4.4412	5.4030
H4	1.0973	1.7735	1.7786		2.1952	3.0876	2.5286	3.7635	4.5127	4.4683	3.5147	3.6240	4.6835	3.7736	3.1912	2.8420	3.3931	4.2590
C5	1.5526	2.2043	2.1970	2.1952		1.1010	1.0966	2.5713	3.5188	2.8603	2.8326	3.1476	3.9202	3.8897	2.7620	1.5244	2.5474	3.5158
H6	2.1706	2.5408	2.4999	3.0876	1.1010		1.7602	2.6899	3.7346	2.5456	2.9437	4.0552	4.6743	4.8967	3.6751	2.1509	3.3315	4.1905
H7	2.1698	3.0919	2.5035	2.5286	1.0966	1.7602		3.4841	4.3209	3.7267	3.8831	2.7687	3.4285	3.5864	2.0807	2.1723	2.7114	3.7848
C8	3.3026	3.0400	4.2469	3.7635	2.5713	2.6899	3.4841		1.0963	1.1006	1.1000	3.9565	4.5664	4.5526	4.2872	1.5215	2.5014	2.6573
H9	4.2337	3.9521	5.2401	4.5127	3.5188	3.7346	4.3209	1.0963		1.7779	1.7754	4.1343	4.6259	4.6077	4.7109	2.1797	2.6223	2.3070
H10	3.7920	3.5411	4.5609	4.4683	2.8603	2.5456	3.7267	1.1006	1.7779		1.7657	4.5990	5.0620	5.3512	4.8320	2.1726	3.2196	3.4114
H11	3.0293	2.4264	3.9534	3.5147	2.8326	2.9437	3.8831	1.1000	1.7754	1.7657		4.6180	5.3792	5.0706	4.8457	2.1786	3.2440	3.4471
C12	3.9823	4.6918	4.7306	3.6240	3.1476	4.0552	2.7687	3.9565	4.1343	4.5990	4.6180		1.1001	1.1003	1.0949	2.5819	1.5146	2.2049
H13	4.9530	5.6712	5.6468	4.6835	3.9202	4.6743	3.4285	4.5664	4.6259	5.0620	5.3792	1.1001		1.7660	1.7747	3.2993	2.1651	2.5552
H14	4.3897	5.0452	5.1660	3.7736	3.8897	4.8967	3.5864	4.5526	4.6077	5.3512	5.0706	1.1003	1.7660		1.7718	3.2840	2.1632	2.5644
H15	3.5179	4.4124	4.0627	3.1912	2.7620	3.6751	2.0807	4.2872	4.7109	4.8320	4.8457	1.0949	1.7747	1.7718		2.7770	2.1870	3.1214
C16	2.5657	2.8300	3.5134	2.8420	1.5244	2.1509	2.1723	1.5215	2.1797	2.1726	2.1786	2.5819	3.2993	3.2840	2.7770		1.3565	2.0982
C17	3.4995	3.9135	4.4412	3.3931	2.5474	3.3315	2.7114	2.5014	2.6223	3.2196	3.2440	1.5146	2.1651	2.1632	2.1870	1.3565		1.0930
H18	4.3974	4.6284	5.4030	4.2590	3.5158	4.1905	3.7848	2.6573	2.3070	3.4114	3.4471	2.2049	2.5552	2.5644	3.1214	2.0982	1.0930

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	108.572	C1	C5	H7	108.762
C1	C5	C16	112.985	H2	C1	H3	107.792
H2	C1	H4	107.805	H2	C1	C5	111.406
H3	C1	H4	108.215	H3	C1	C5	110.785
H4	C1	C5	110.704	C5	C16	C8	115.169
C5	C16	C17	124.211	H6	C5	H7	106.443
H6	C5	C16	108.949	H7	C5	C16	110.897
C8	C16	C17	120.617	H9	C8	H10	108.048
H9	C8	H11	107.866	H9	C8	C16	111.710
H10	C8	H11	106.717	H10	C8	C16	110.889
H11	C8	C16	111.399	C12	C17	C16	128.038
C12	C17	H18	114.497	H13	C12	H14	106.751
H13	C12	H15	107.900	H13	C12	C17	110.796
H14	C12	H15	107.623	H14	C12	C17	110.631
H15	C12	C17	112.884	C16	C17	H18	117.465

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.638
2	H	0.197
3	H	0.199
4	H	0.207
5	C	-0.451
6	H	0.176
7	H	0.192
8	C	-0.762
9	H	0.209
10	H	0.203
11	H	0.202
12	C	-0.683
13	H	0.206
14	H	0.207
15	H	0.207
16	C	0.454
17	C	-0.321
18	H	0.198

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

	x	y	z	Total
	0.171	-0.148	0.038	0.229
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.115	0.431	0.830
y	0.431	-38.699	-0.682
z	0.830	-0.682	-40.522

Traceless
	x	y	z
x	1.496	0.431	0.830
y	0.431	0.619	-0.682
z	0.830	-0.682	-2.115

Polar
3z²-r²	-4.229
x²-y²	0.585
xy	0.431
xz	0.830
yz	-0.682

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

	x	y	z
x	12.002	0.345	0.590
y	0.345	9.110	-0.120
z	0.590	-0.120	7.331

<r²> (average value of r²) Å²

<r²>	213.394
(<r²>)^1/2	14.608

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

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

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