CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-235.800522
Energy at 298.15K	-235.812555
HF Energy	-235.800522
Nuclear repulsion energy	238.923810

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3022	54.69
2	A	3155	3005	1.22
3	A	3147	2998	40.01
4	A	3145	2996	24.44
5	A	3139	2990	46.81
6	A	3113	2966	18.23
7	A	3109	2962	9.57
8	A	3101	2954	26.32
9	A	3063	2918	31.19
10	A	3058	2913	36.47
11	A	3055	2910	43.91
12	A	3041	2897	39.33
13	A	1778	1693	1.25
14	A	1526	1453	10.52
15	A	1512	1441	0.54
16	A	1508	1437	13.57
17	A	1504	1433	9.42
18	A	1492	1421	0.48
19	A	1490	1419	5.73
20	A	1488	1417	11.62
21	A	1431	1364	1.30
22	A	1428	1360	5.50
23	A	1422	1355	8.61
24	A	1401	1335	1.49
25	A	1353	1289	2.48
26	A	1307	1245	1.29
27	A	1240	1181	1.51
28	A	1147	1093	2.95
29	A	1110	1058	3.95
30	A	1084	1033	1.69
31	A	1068	1017	1.92
32	A	1060	1009	2.81
33	A	1026	978	8.81
34	A	1014	966	1.01
35	A	934	890	5.81
36	A	847	807	17.58
37	A	806	768	1.35
38	A	757	721	0.76
39	A	574	547	3.91
40	A	529	504	2.50
41	A	398	379	0.34
42	A	302	287	0.31
43	A	268	255	1.35
44	A	232	221	1.74
45	A	212	202	0.10
46	A	161	153	1.14
47	A	89	84	0.24
48	A	58	55	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36425.8 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 34699.2 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 wB97X-D/cc-pVDZ

A	B	C
0.13032	0.09526	0.06224

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.624	-1.332	-0.446
H2	2.303	-0.653	-0.971
H3	2.224	-2.148	-0.031
H4	0.936	-1.754	-1.185
C5	0.845	-0.605	0.660
H6	1.552	-0.227	1.410
H7	0.209	-1.327	1.180
C8	0.785	1.838	-0.079
H9	0.146	2.623	-0.493
H10	1.207	2.205	0.865
H11	1.627	1.692	-0.767
C12	-2.186	-0.716	-0.029
H13	-3.035	-0.494	0.628
H14	-2.604	-0.982	-1.007
H15	-1.679	-1.601	0.364
C16	0.025	0.553	0.136
C17	-1.281	0.476	-0.152
H18	-1.761	1.376	-0.537

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0944	1.0945	1.0944	1.5356	2.1608	2.1551	3.2994	4.2218	3.7941	3.0409	3.8817	4.8538	4.2795	3.4121	2.5394	3.4345	4.3359
H2	1.0944		1.7675	1.7683	2.1886	2.5327	3.0767	3.0507	3.9513	3.5689	2.4496	4.5873	5.5747	4.9185	4.3062	2.8059	3.8466	4.5635
H3	1.0945	1.7675		1.7735	2.1815	2.4932	2.4896	4.2379	5.2238	4.5581	3.9552	4.6362	5.5518	5.0617	3.9613	3.4868	4.3801	5.3436
H4	1.0944	1.7683	1.7735		2.1752	3.0729	2.5099	3.7613	4.5007	4.4656	3.5394	3.4867	4.5429	3.6275	3.0434	2.8100	3.3100	4.1822
C5	1.5356	2.1886	2.1815	2.1752		1.0977	1.0938	2.5533	3.4982	2.8399	2.8150	3.1103	3.8817	3.8495	2.7301	1.5127	2.5197	3.4857
H6	2.1608	2.5327	2.4932	3.0729	1.0977		1.7518	2.6590	3.7040	2.5153	2.9028	4.0354	4.6610	4.8669	3.6642	2.1363	3.3108	4.1639
H7	2.1551	3.0767	2.4896	2.5099	1.0938	1.7518		3.4551	4.2903	3.6837	3.8623	2.7513	3.3943	3.5795	2.0752	2.1582	2.6917	3.7599
C8	3.2994	3.0507	4.2379	3.7613	2.5533	2.6590	3.4551		1.0933	1.0971	1.0965	3.9185	4.5312	4.5058	4.2541	1.5090	2.4759	2.6278
H9	4.2218	3.9513	5.2238	4.5007	3.4982	3.7040	4.2903	1.0933		1.7736	1.7698	4.0992	4.5925	4.5634	4.6805	2.1670	2.6005	2.2788
H10	3.7941	3.5689	4.5581	4.4656	2.8399	2.5153	3.6837	1.0971	1.7736		1.7608	4.5654	5.0333	5.3090	4.8025	2.1581	3.1957	3.3854
H11	3.0409	2.4496	3.9552	3.5394	2.8150	2.9028	3.8623	1.0965	1.7698	1.7608		4.5695	5.3343	5.0110	4.8015	2.1635	3.2115	3.4101
C12	3.8817	4.5873	4.6362	3.4867	3.1103	4.0354	2.7513	3.9185	4.0992	4.5654	4.5695		1.0962	1.0962	1.0923	2.5542	1.5017	2.1949
H13	4.8538	5.5747	5.5518	4.5429	3.8817	4.6610	3.3943	4.5312	4.5925	5.0333	5.3343	1.0962		1.7595	1.7694	3.2707	2.1503	2.5451
H14	4.2795	4.9185	5.0617	3.6275	3.8495	4.8669	3.5795	4.5058	4.5634	5.3090	5.0110	1.0962	1.7595		1.7654	3.2516	2.1468	2.5485
H15	3.4121	4.3062	3.9613	3.0434	2.7301	3.6642	2.0752	4.2541	4.6805	4.8025	4.8015	1.0923	1.7694	1.7654		2.7557	2.1767	3.1115
C16	2.5394	2.8059	3.4868	2.8100	1.5127	2.1363	2.1582	1.5090	2.1670	2.1581	2.1635	2.5542	3.2707	3.2516	2.7557		1.3393	2.0783
C17	3.4345	3.8466	4.3801	3.3100	2.5197	3.3108	2.6917	2.4759	2.6005	3.1957	3.2115	1.5017	2.1503	2.1468	2.1767	1.3393		1.0904
H18	4.3359	4.5635	5.3436	4.1822	3.4857	4.1639	3.7599	2.6278	2.2788	3.3854	3.4101	2.1949	2.5451	2.5485	3.1115	2.0783	1.0904

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	109.146	C1	C5	H7	108.927
C1	C5	C16	112.825	H2	C1	H3	107.706
H2	C1	H4	107.777	H2	C1	C5	111.540
H3	C1	H4	108.237	H3	C1	C5	110.968
H4	C1	C5	110.475	C5	C16	C8	115.341
C5	C16	C17	124.021	H6	C5	H7	106.140
H6	C5	C16	108.809	H7	C5	C16	110.765
C8	C16	C17	120.628	H9	C8	H10	108.138
H9	C8	H11	107.844	H9	C8	C16	111.770
H10	C8	H11	106.776	H10	C8	C16	110.819
H11	C8	C16	111.288	C12	C17	C16	127.968
C12	C17	H18	114.792	H13	C12	H14	106.748
H13	C12	H15	107.901	H13	C12	C17	110.757
H14	C12	H15	107.543	H14	C12	C17	110.477
H15	C12	C17	113.146	C16	C17	H18	117.234

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.574
2	H	0.151
3	H	0.154
4	H	0.160
5	C	-0.127
6	H	0.147
7	H	0.143
8	C	-0.624
9	H	0.156
10	H	0.163
11	H	0.155
12	C	-0.685
13	H	0.165
14	H	0.165
15	H	0.145
16	C	0.248
17	C	-0.072
18	H	0.131

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

	x	y	z	Total
	0.147	-0.169	0.043	0.228
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.830	0.338	0.711
y	0.338	-39.630	-0.701
z	0.711	-0.701	-41.163

Traceless
	x	y	z
x	1.567	0.338	0.711
y	0.338	0.367	-0.701
z	0.711	-0.701	-1.934

Polar
3z²-r²	-3.867
x²-y²	0.800
xy	0.338
xz	0.711
yz	-0.701

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

	x	y	z
x	12.983	0.269	0.498
y	0.269	10.336	-0.112
z	0.498	-0.112	8.705

<r²> (average value of r²) Å²

<r²>	208.092
(<r²>)^1/2	14.425

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

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

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