CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-235.818830
Energy at 298.15K	-235.830856
Nuclear repulsion energy	236.497479

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3031	84.79
2	A	3137	3015	49.58
3	A	3133	3012	24.92
4	A	3129	3007	12.51
5	A	3126	3005	65.60
6	A	3097	2977	11.09
7	A	3086	2966	39.00
8	A	3085	2966	38.66
9	A	3040	2922	31.01
10	A	3036	2918	46.74
11	A	3025	2907	46.09
12	A	3020	2903	43.78
13	A	1737	1670	1.89
14	A	1541	1481	18.73
15	A	1527	1467	2.12
16	A	1523	1463	13.00
17	A	1521	1462	12.07
18	A	1514	1455	11.47
19	A	1511	1452	5.77
20	A	1506	1447	7.83
21	A	1443	1387	7.16
22	A	1440	1384	11.66
23	A	1433	1377	13.30
24	A	1402	1347	1.91
25	A	1350	1297	0.90
26	A	1303	1252	2.56
27	A	1245	1197	1.20
28	A	1151	1106	4.30
29	A	1114	1070	4.10
30	A	1086	1044	7.26
31	A	1081	1039	0.52
32	A	1064	1023	11.61
33	A	1031	991	8.88
34	A	1012	973	0.82
35	A	934	898	8.15
36	A	857	824	22.75
37	A	808	777	3.82
38	A	742	713	1.17
39	A	570	548	4.33
40	A	524	504	3.17
41	A	394	379	0.63
42	A	305	293	0.37
43	A	267	257	1.64
44	A	240	230	1.85
45	A	213	205	0.12
46	A	169	162	1.33
47	A	117	112	0.36
48	A	44	42	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36390.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34978.3 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/LANL2DZ

A	B	C
0.13332	0.08927	0.06011

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.696	-1.300	-0.445
H2	2.379	-0.587	-0.925
H3	2.303	-2.113	-0.024
H4	1.051	-1.723	-1.225
C5	0.847	-0.616	0.659
H6	1.525	-0.244	1.443
H7	0.209	-1.372	1.133
C8	0.774	1.849	-0.068
H9	0.132	2.633	-0.486
H10	1.182	2.216	0.886
H11	1.628	1.714	-0.747
C12	-2.220	-0.737	-0.034
H13	-3.071	-0.515	0.627
H14	-2.643	-1.007	-1.014
H15	-1.708	-1.620	0.361
C16	0.013	0.547	0.134
C17	-1.308	0.466	-0.160
H18	-1.796	1.366	-0.542

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	1.5525	2.1706	2.1699	3.3035	4.2334	3.7951	3.0301	3.9784	4.9491	4.3859	3.5133	2.5651	3.4971	4.3954
H2	1.0976		1.7741	1.7735	2.2041	2.5409	3.0919	3.0409	3.9511	3.5455	2.4269	4.6871	5.6669	5.0398	4.4073	2.8289	3.9102	4.6254
H3	1.0982	1.7741		1.7787	2.1970	2.4997	2.5039	4.2473	5.2396	4.5636	3.9528	4.7277	5.6437	5.1633	4.0592	3.5130	4.4396	5.4015
H4	1.0973	1.7735	1.7787		2.1951	3.0874	2.5283	3.7653	4.5129	4.4714	3.5179	3.6179	4.6772	3.7679	3.1838	2.8416	3.3898	4.2563
C5	1.5525	2.2041	2.1970	2.1951		1.1010	1.0966	2.5711	3.5186	2.8610	2.8314	3.1470	3.9191	3.8897	2.7614	1.5243	2.5471	3.5156
H6	2.1706	2.5409	2.4997	3.0874	1.1010		1.7602	2.6889	3.7343	2.5462	2.9400	4.0561	4.6753	4.8976	3.6763	2.1509	3.3322	4.1912
H7	2.1699	3.0919	2.5039	2.5283	1.0966	1.7602		3.4836	4.3207	3.7260	3.8821	2.7693	3.4277	3.5882	2.0818	2.1723	2.7117	3.7851
C8	3.3035	3.0409	4.2473	3.7653	2.5711	2.6889	3.4836		1.0963	1.1006	1.1000	3.9562	4.5661	4.5523	4.2869	1.5214	2.5014	2.6574
H9	4.2334	3.9511	5.2396	4.5129	3.5186	3.7343	4.3207	1.0963		1.7779	1.7754	4.1343	4.6264	4.6071	4.7108	2.1797	2.6224	2.3074
H10	3.7951	3.5455	4.5636	4.4714	2.8610	2.5462	3.7260	1.1006	1.7779		1.7657	4.5984	5.0609	5.3506	4.8319	2.1725	3.2190	3.4107
H11	3.0301	2.4269	3.9528	3.5179	2.8314	2.9400	3.8821	1.1000	1.7754	1.7657		4.6178	5.3791	5.0709	4.8449	2.1784	3.2443	3.4480
C12	3.9784	4.6871	4.7277	3.6179	3.1470	4.0561	2.7693	3.9562	4.1343	4.5984	4.6178		1.1001	1.1003	1.0949	2.5816	1.5145	2.2048
H13	4.9491	5.6669	5.6437	4.6772	3.9191	4.6753	3.4277	4.5661	4.6264	5.0609	5.3791	1.1001		1.7660	1.7747	3.2987	2.1650	2.5554
H14	4.3859	5.0398	5.1633	3.7679	3.8897	4.8976	3.5882	4.5523	4.6071	5.3506	5.0709	1.1003	1.7660		1.7718	3.2840	2.1629	2.5637
H15	3.5133	4.4073	4.0592	3.1838	2.7614	3.6763	2.0818	4.2869	4.7108	4.8319	4.8449	1.0949	1.7747	1.7718		2.7767	2.1869	3.1213
C16	2.5651	2.8289	3.5130	2.8416	1.5243	2.1509	2.1723	1.5214	2.1797	2.1725	2.1784	2.5816	3.2987	3.2840	2.7767		1.3564	2.0982
C17	3.4971	3.9102	4.4396	3.3898	2.5471	3.3322	2.7117	2.5014	2.6224	3.2190	3.2443	1.5145	2.1650	2.1629	2.1869	1.3564		1.0930
H18	4.3954	4.6254	5.4015	4.2563	3.5156	4.1912	3.7851	2.6574	2.3074	3.4107	3.4480	2.2048	2.5554	2.5637	3.1213	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	108.573	C1	C5	H7	108.767
C1	C5	C16	112.959	H2	C1	H3	107.795
H2	C1	H4	107.809	H2	C1	C5	111.395
H3	C1	H4	108.220	H3	C1	C5	110.791
H4	C1	C5	110.697	C5	C16	C8	115.168
C5	C16	C17	124.205	H6	C5	H7	106.443
H6	C5	C16	108.962	H7	C5	C16	110.906
C8	C16	C17	120.623	H9	C8	H10	108.052
H9	C8	H11	107.868	H9	C8	C16	111.714
H10	C8	H11	106.719	H10	C8	C16	110.887
H11	C8	C16	111.389	C12	C17	C16	128.030
C12	C17	H18	114.496	H13	C12	H14	106.752
H13	C12	H15	107.902	H13	C12	C17	110.796
H14	C12	H15	107.629	H14	C12	C17	110.620
H15	C12	C17	112.886	C16	C17	H18	117.473

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.643
2	H	0.198
3	H	0.201
4	H	0.208
5	C	-0.452
6	H	0.177
7	H	0.193
8	C	-0.764
9	H	0.210
10	H	0.204
11	H	0.203
12	C	-0.687
13	H	0.207
14	H	0.208
15	H	0.208
16	C	0.452
17	C	-0.320
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	0.036	0.229
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.092	0.436	0.832
y	0.436	-38.683	-0.689
z	0.832	-0.689	-40.515

Traceless
	x	y	z
x	1.507	0.436	0.832
y	0.436	0.621	-0.689
z	0.832	-0.689	-2.128

Polar
3z²-r²	-4.255
x²-y²	0.591
xy	0.436
xz	0.832
yz	-0.689

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

	x	y	z
x	11.989	0.346	0.591
y	0.346	9.108	-0.126
z	0.591	-0.126	7.328

<r²> (average value of r²) Å²

<r²>	213.297
(<r²>)^1/2	14.605

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

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