CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-41.043835
Energy at 298.15K	-41.055805
Nuclear repulsion energy	131.883918

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3041	100.85
2	A	3124	3025	74.74
3	A	3119	3020	28.75
4	A	3113	3015	22.32
5	A	3111	3012	87.84
6	A	3086	2988	9.41
7	A	3075	2977	48.68
8	A	3073	2976	67.30
9	A	3033	2937	38.01
10	A	3027	2931	57.01
11	A	3018	2923	61.25
12	A	3013	2917	55.97
13	A	1729	1674	1.72
14	A	1528	1479	15.26
15	A	1512	1465	1.65
16	A	1510	1462	11.77
17	A	1509	1461	9.64
18	A	1501	1454	10.72
19	A	1497	1450	5.51
20	A	1493	1446	6.82
21	A	1433	1387	2.59
22	A	1430	1385	7.29
23	A	1421	1376	7.72
24	A	1390	1346	2.27
25	A	1336	1293	2.54
26	A	1292	1252	2.17
27	A	1232	1193	1.23
28	A	1139	1103	3.47
29	A	1102	1067	3.24
30	A	1080	1045	6.72
31	A	1075	1041	1.73
32	A	1058	1025	12.42
33	A	1020	988	8.85
34	A	1002	971	1.02
35	A	927	897	7.81
36	A	862	834	25.80
37	A	797	772	3.35
38	A	735	712	1.00
39	A	553	536	4.74
40	A	513	496	3.40
41	A	384	372	0.38
42	A	298	289	0.35
43	A	264	255	2.03
44	A	231	224	1.85
45	A	213	206	0.11
46	A	173	167	1.42
47	A	112	108	0.35
48	A	51	50	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36164.2 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 35021.4 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/CEP-31G

A	B	C
0.12989	0.08877	0.05941

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.631	-1.359	-0.453
H2	2.318	-0.666	-0.971
H3	2.234	-2.187	-0.037
H4	0.943	-1.778	-1.208
C5	0.832	-0.630	0.677
H6	1.547	-0.271	1.442
H7	0.174	-1.360	1.177
C8	0.827	1.859	-0.061
H9	0.201	2.663	-0.482
H10	1.251	2.220	0.897
H11	1.682	1.699	-0.746
C12	-2.257	-0.670	-0.028
H13	-3.121	-0.420	0.618
H14	-2.669	-0.956	-1.016
H15	-1.763	-1.558	0.396
C16	0.025	0.567	0.146
C17	-1.314	0.525	-0.160
H18	-1.776	1.442	-0.550

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.1046	1.1054	1.1044	1.5641	2.1863	2.1864	3.3399	4.2685	3.8434	3.0724	3.9712	4.9607	4.3557	3.5043	2.5786	3.5081	4.4111
H2	1.1046		1.7866	1.7842	2.2191	2.5634	3.1132	3.0704	3.9752	3.5992	2.4596	4.6710	5.6715	4.9959	4.3953	2.8333	3.9071	4.6237
H3	1.1054	1.7866		1.7907	2.2133	2.5153	2.5301	4.2835	5.2773	4.6102	3.9885	4.7400	5.6766	5.1493	4.0691	3.5353	4.4671	5.4319
H4	1.1044	1.7842	1.7907		2.2099	3.1076	2.5410	3.8154	4.5604	4.5283	3.5844	3.5857	4.6573	3.7094	3.1534	2.8595	3.3900	4.2646
C5	1.5641	2.2191	2.2133	2.2099		1.1068	1.1026	2.5961	3.5474	2.8885	2.8587	3.1686	3.9590	3.9025	2.7702	1.5382	2.5767	3.5493
H6	2.1863	2.5634	2.5153	3.1076	1.1068		1.7719	2.7046	3.7580	2.5669	2.9477	4.0976	4.7427	4.9280	3.7021	2.1676	3.3744	4.2361
H7	2.1864	3.1132	2.5301	2.5410	1.1026	1.7719		3.5099	4.3514	3.7481	3.9152	2.7995	3.4716	3.6133	2.0978	2.1903	2.7485	3.8251
C8	3.3399	3.0704	4.2835	3.8154	2.5961	2.7046	3.5099		1.1025	1.1075	1.1071	3.9890	4.6094	4.5894	4.3125	1.5349	2.5249	2.6817
H9	4.2685	3.9752	5.2773	4.5604	3.5474	3.7580	4.3514	1.1025		1.7888	1.7862	4.1666	4.6642	4.6498	4.7381	2.1950	2.6403	2.3252
H10	3.8434	3.5992	4.6102	4.5283	2.8885	2.5669	3.7481	1.1075	1.7888		1.7768	4.6381	5.1148	5.3952	4.8586	2.1901	3.2509	3.4441
H11	3.0724	2.4596	3.9885	3.5844	2.8587	2.9477	3.9152	1.1071	1.7862	1.7768		4.6523	5.4240	5.1042	4.8767	2.1962	3.2705	3.4728
C12	3.9712	4.6710	4.7400	3.5857	3.1686	4.0976	2.7995	3.9890	4.1666	4.6381	4.6523		1.1072	1.1076	1.1013	2.6017	1.5282	2.2279
H13	4.9607	5.6715	5.6766	4.6573	3.9590	4.7427	3.4716	4.6094	4.6642	5.1148	5.4240	1.1072		1.7770	1.7856	3.3308	2.1828	2.5767
H14	4.3557	4.9959	5.1493	3.7094	3.9025	4.9280	3.6133	4.5894	4.6498	5.3952	5.1042	1.1076	1.7770		1.7828	3.3059	2.1819	2.6002
H15	3.5043	4.3953	4.0691	3.1534	2.7702	3.7021	2.0978	4.3125	4.7381	4.8586	4.8767	1.1013	1.7856	1.7828		2.7887	2.2026	3.1456
C16	2.5786	2.8333	3.5353	2.8595	1.5382	2.1676	2.1903	1.5349	2.1950	2.1901	2.1962	2.6017	3.3308	3.3059	2.7887		1.3742	2.1195
C17	3.5081	3.9071	4.4671	3.3900	2.5767	3.3744	2.7485	2.5249	2.6403	3.2509	3.2705	1.5282	2.1828	2.1819	2.2026	1.3742		1.0979
H18	4.4111	4.6237	5.4319	4.2646	3.5493	4.2361	3.8251	2.6817	2.3252	3.4441	3.4728	2.2279	2.5767	2.6002	3.1456	2.1195	1.0979

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	108.671	C1	C5	H7	108.920
C1	C5	C16	112.439	H2	C1	H3	107.879
H2	C1	H4	107.743	H2	C1	C5	111.354
H3	C1	H4	108.258	H3	C1	C5	110.840
H4	C1	C5	110.637	C5	C16	C8	115.296
C5	C16	C17	124.347	H6	C5	H7	106.641
H6	C5	C16	108.978	H7	C5	C16	111.000
C8	C16	C17	120.344	H9	C8	H10	108.077
H9	C8	H11	107.881	H9	C8	C16	111.616
H10	C8	H11	106.702	H10	C8	C16	110.921
H11	C8	C16	111.434	C12	C17	C16	127.301
C12	C17	H18	115.083	H13	C12	H14	106.708
H13	C12	H15	107.899	H13	C12	C17	110.829
H14	C12	H15	107.634	H14	C12	C17	110.735
H15	C12	C17	112.780	C16	C17	H18	117.616

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.503
2	H	0.143
3	H	0.157
4	H	0.151
5	C	-0.055
6	H	0.114
7	H	0.141
8	C	-0.653
9	H	0.184
10	H	0.139
11	H	0.139
12	C	-0.496
13	H	0.139
14	H	0.138
15	H	0.162
16	C	0.255
17	C	-0.434
18	H	0.277

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

	x	y	z	Total
	0.189	-0.165	0.035	0.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.111	0.391	0.859
y	0.391	-38.859	-0.722
z	0.859	-0.722	-40.557

Traceless
	x	y	z
x	1.597	0.391	0.859
y	0.391	0.475	-0.722
z	0.859	-0.722	-2.072

Polar
3z²-r²	-4.143
x²-y²	0.748
xy	0.391
xz	0.859
yz	-0.722

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

	x	y	z
x	12.292	0.359	0.569
y	0.359	9.314	-0.123
z	0.569	-0.123	7.322

<r²> (average value of r²) Å²

<r²>	179.126
(<r²>)^1/2	13.384

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

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