CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-235.521984
Energy at 298.15K	-235.533896
Nuclear repulsion energy	237.108514

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3034	53.73
2	A	3068	3026	39.33
3	A	3065	3023	8.11
4	A	3062	3020	36.13
5	A	3058	3016	3.25
6	A	3021	2980	13.94
7	A	3016	2975	16.75
8	A	3014	2973	31.28
9	A	2984	2943	29.01
10	A	2966	2925	14.42
11	A	2964	2923	61.95
12	A	2959	2918	24.51
13	A	1699	1676	0.30
14	A	1475	1455	8.20
15	A	1466	1446	5.31
16	A	1462	1442	4.61
17	A	1459	1439	3.22
18	A	1445	1425	3.48
19	A	1443	1423	7.35
20	A	1436	1416	1.36
21	A	1376	1357	1.53
22	A	1375	1356	2.50
23	A	1366	1347	3.51
24	A	1344	1326	1.68
25	A	1293	1276	5.13
26	A	1261	1244	2.18
27	A	1199	1183	1.71
28	A	1112	1097	5.48
29	A	1069	1054	2.72
30	A	1048	1034	4.78
31	A	1026	1012	0.77
32	A	1017	1003	3.03
33	A	989	975	8.27
34	A	985	971	1.45
35	A	904	891	6.07
36	A	811	800	10.56
37	A	770	760	2.04
38	A	733	723	1.16
39	A	548	541	2.55
40	A	510	503	3.27
41	A	385	380	0.44
42	A	295	291	0.35
43	A	261	258	1.11
44	A	238	235	0.77
45	A	219	216	0.18
46	A	170	168	1.20
47	A	135	133	0.26
48	A	46	45	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35309.8 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 34826.1 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/6-31G**

A	B	C
0.13604	0.08900	0.06037

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.729	-1.260	-0.438
H2	2.419	-0.524	-0.884
H3	2.341	-2.076	-0.018
H4	1.116	-1.678	-1.253
C5	0.839	-0.622	0.646
H6	1.484	-0.260	1.470
H7	0.193	-1.400	1.085
C8	0.752	1.837	-0.059
H9	0.101	2.627	-0.466
H10	1.173	2.199	0.897
H11	1.608	1.718	-0.748
C12	-2.215	-0.743	-0.041
H13	-3.078	-0.528	0.615
H14	-2.637	-1.017	-1.025
H15	-1.705	-1.633	0.358
C16	0.005	0.537	0.133
C17	-1.313	0.452	-0.157
H18	-1.801	1.363	-0.532

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.1025	1.1024	1.1021	1.5413	2.1679	2.1675	3.2698	4.2146	3.7490	2.9971	3.9979	4.9759	4.4125	3.5449	2.5552	3.5020	4.3994
H2	1.1025		1.7785	1.7783	2.2012	2.5462	3.0977	3.0056	3.9339	3.4837	2.3883	4.7146	5.6975	5.0814	4.4467	2.8256	3.9245	4.6357
H3	1.1024	1.7785		1.7844	2.1935	2.4989	2.5069	4.2233	5.2281	4.5243	3.9325	4.7468	5.6714	5.1880	4.0872	3.5078	4.4449	5.4078
H4	1.1021	1.7783	1.7844		2.1903	3.0915	2.5284	3.7294	4.4921	4.4328	3.4681	3.6658	4.7333	3.8176	3.2487	2.8389	3.4108	4.2750
C5	1.5413	2.2012	2.1935	2.1903		1.1070	1.1028	2.5592	3.5119	2.8511	2.8303	3.1322	3.9182	3.8767	2.7525	1.5167	2.5349	3.5062
H6	2.1679	2.5462	2.4989	3.0915	1.1070		1.7650	2.6964	3.7406	2.5433	2.9746	4.0243	4.6490	4.8762	3.6455	2.1466	3.3126	4.1747
H7	2.1675	3.0977	2.5069	2.5284	1.1028	1.7650		3.4788	4.3167	3.7350	3.8844	2.7380	3.4182	3.5507	2.0456	2.1669	2.6911	3.7718
C8	3.2698	3.0056	4.2233	3.7294	2.5592	2.6964	3.4788		1.1012	1.1061	1.1054	3.9316	4.5513	4.5343	4.2720	1.5111	2.4876	2.6386
H9	4.2146	3.9339	5.2281	4.4921	3.5119	3.7406	4.3167	1.1012		1.7862	1.7823	4.1112	4.6074	4.5922	4.6999	2.1761	2.6122	2.2845
H10	3.7490	3.4837	4.5243	4.4328	2.8511	2.5433	3.7350	1.1061	1.7862		1.7683	4.5840	5.0584	5.3435	4.8226	2.1699	3.2158	3.4036
H11	2.9971	2.3883	3.9325	3.4681	2.8303	2.9746	3.8844	1.1054	1.7823	1.7683		4.6014	5.3724	5.0574	4.8405	2.1772	3.2375	3.4341
C12	3.9979	4.7146	4.7468	3.6658	3.1322	4.0243	2.7380	3.9316	4.1112	4.5840	4.6014		1.1054	1.1055	1.1005	2.5688	1.5021	2.2021
H13	4.9759	5.6975	5.6714	4.7333	3.9182	4.6490	3.4182	4.5513	4.6074	5.0584	5.3724	1.1054		1.7676	1.7818	3.2976	2.1620	2.5538
H14	4.4125	5.0814	5.1880	3.8176	3.8767	4.8762	3.5507	4.5343	4.5922	5.3435	5.0574	1.1055	1.7676		1.7779	3.2769	2.1599	2.5706
H15	3.5449	4.4467	4.0872	3.2487	2.7525	3.6455	2.0456	4.2720	4.6999	4.8226	4.8405	1.1005	1.7818	1.7779		2.7723	2.1835	3.1271
C16	2.5552	2.8256	3.5078	2.8389	1.5167	2.1466	2.1669	1.5111	2.1761	2.1699	2.1772	2.5688	3.2976	3.2769	2.7723		1.3521	2.0943
C17	3.5020	3.9245	4.4449	3.4108	2.5349	3.3126	2.6911	2.4876	2.6122	3.2158	3.2375	1.5021	2.1620	2.1599	2.1835	1.3521		1.0994
H18	4.3994	4.6357	5.4078	4.2750	3.5062	4.1747	3.7718	2.6386	2.2845	3.4036	3.4341	2.2021	2.5538	2.5706	3.1271	2.0943	1.0994

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	108.778	C1	C5	H7	108.990
C1	C5	C16	113.347	H2	C1	H3	107.535
H2	C1	H4	107.543	H2	C1	C5	111.656
H3	C1	H4	108.084	H3	C1	C5	111.044
H4	C1	C5	110.811	C5	C16	C8	115.393
C5	C16	C17	124.064	H6	C5	H7	106.013
H6	C5	C16	108.796	H7	C5	C16	110.639
C8	C16	C17	120.540	H9	C8	H10	108.043
H9	C8	H11	107.742	H9	C8	C16	111.861
H10	C8	H11	106.181	H10	C8	C16	111.068
H11	C8	C16	111.688	C12	C17	C16	128.233
C12	C17	H18	114.774	H13	C12	H14	106.162
H13	C12	H15	107.750	H13	C12	C17	111.111
H14	C12	H15	107.398	H14	C12	C17	110.931
H15	C12	C17	113.156	C16	C17	H18	116.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.360
2	H	0.121
3	H	0.118
4	H	0.127
5	C	-0.272
6	H	0.113
7	H	0.113
8	C	-0.416
9	H	0.121
10	H	0.125
11	H	0.126
12	C	-0.404
13	H	0.130
14	H	0.131
15	H	0.122
16	C	0.146
17	C	-0.120
18	H	0.081

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

	x	y	z	Total
	0.117	-0.141	0.022	0.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.257	0.417	0.626
y	0.417	-38.879	-0.468
z	0.626	-0.468	-40.370

Traceless
	x	y	z
x	1.368	0.417	0.626
y	0.417	0.434	-0.468
z	0.626	-0.468	-1.802

Polar
3z²-r²	-3.605
x²-y²	0.623
xy	0.417
xz	0.626
yz	-0.468

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

	x	y	z
x	12.639	0.424	0.659
y	0.424	9.924	-0.232
z	0.659	-0.232	7.603

<r²> (average value of r²) Å²

<r²>	212.521
(<r²>)^1/2	14.578

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

using model chemistry: PBEPBE/6-31G**

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: PBEPBE/6-31G**

States and conformations

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