CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.938763
Energy at 298.15K	-235.950854
Nuclear repulsion energy	238.639674

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3013	55.95
2	A	3099	2997	3.60
3	A	3093	2991	25.68
4	A	3091	2989	33.46
5	A	3084	2983	37.83
6	A	3060	2959	6.65
7	A	3045	2944	18.99
8	A	3042	2942	28.34
9	A	3024	2924	29.24
10	A	3010	2911	11.23
11	A	3008	2909	76.36
12	A	3004	2904	15.71
13	A	1726	1669	0.93
14	A	1516	1466	9.83
15	A	1503	1453	3.39
16	A	1501	1451	4.15
17	A	1499	1450	8.19
18	A	1486	1437	3.81
19	A	1485	1436	6.96
20	A	1479	1431	2.50
21	A	1418	1371	2.29
22	A	1416	1369	1.91
23	A	1410	1363	4.65
24	A	1385	1339	2.16
25	A	1339	1295	3.29
26	A	1297	1254	1.51
27	A	1227	1187	2.03
28	A	1136	1099	5.13
29	A	1101	1065	3.15
30	A	1070	1034	2.16
31	A	1064	1029	1.86
32	A	1050	1015	3.45
33	A	1016	982	5.87
34	A	995	962	1.04
35	A	921	890	5.77
36	A	842	814	13.27
37	A	795	768	1.38
38	A	741	717	0.64
39	A	570	551	3.43
40	A	524	506	2.23
41	A	396	383	0.40
42	A	304	294	0.30
43	A	270	261	1.20
44	A	239	231	1.35
45	A	213	206	0.05
46	A	175	169	0.89
47	A	127	123	0.24
48	A	53	51	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35980.1 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 34792.8 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/6-311+G(3df,2p)

A	B	C
0.13554	0.09108	0.06119

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.693	-1.282	-0.437
H2	2.364	-0.574	-0.923
H3	2.305	-2.079	-0.011
H4	1.059	-1.720	-1.209
C5	0.842	-0.605	0.649
H6	1.507	-0.227	1.432
H7	0.211	-1.355	1.125
C8	0.749	1.839	-0.067
H9	0.105	2.614	-0.482
H10	1.153	2.205	0.881
H11	1.601	1.716	-0.741
C12	-2.192	-0.742	-0.034
H13	-3.040	-0.528	0.622
H14	-2.616	-1.010	-1.007
H15	-1.684	-1.623	0.355
C16	0.007	0.543	0.129
C17	-1.295	0.452	-0.157
H18	-1.784	1.348	-0.533

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0907	1.0912	1.0907	1.5371	2.1549	2.1542	3.2822	4.2079	3.7669	3.0152	3.9428	4.9081	4.3542	3.4852	2.5482	3.4659	4.3602
H2	1.0907		1.7607	1.7610	2.1884	2.5301	3.0726	3.0273	3.9322	3.5274	2.4204	4.6455	5.6211	4.9998	4.3732	2.8127	3.8767	4.5882
H3	1.0912	1.7607		1.7657	2.1790	2.4796	2.4895	4.2162	5.2043	4.5244	3.9279	4.6916	5.6013	5.1328	4.0319	3.4889	4.4030	5.3600
H4	1.0907	1.7610	1.7657		2.1785	3.0675	2.5103	3.7510	4.4972	4.4479	3.5101	3.5924	4.6451	3.7479	3.1593	2.8315	3.3714	4.2365
C5	1.5371	2.1884	2.1790	2.1785		1.0946	1.0899	2.5487	3.4906	2.8359	2.8097	3.1137	3.8832	3.8554	2.7400	1.5117	2.5170	3.4794
H6	2.1549	2.5301	2.4796	3.0675	1.0946		1.7456	2.6635	3.7018	2.5182	2.9167	4.0130	4.6287	4.8540	3.6465	2.1314	3.2925	4.1441
H7	2.1542	3.0726	2.4895	2.5103	1.0899	1.7456		3.4520	4.2837	3.6902	3.8531	2.7381	3.3924	3.5574	2.0637	2.1530	2.6796	3.7463
C8	3.2822	3.0273	4.2162	3.7510	2.5487	2.6635	3.4520		1.0894	1.0941	1.0933	3.9137	4.5205	4.5079	4.2526	1.5071	2.4716	2.6217
H9	4.2079	3.9322	5.2043	4.4972	3.4906	3.7018	4.2837	1.0894		1.7677	1.7642	4.0921	4.5807	4.5621	4.6748	2.1621	2.5959	2.2749
H10	3.7669	3.5274	4.5244	4.4479	2.8359	2.5182	3.6902	1.0941	1.7677		1.7527	4.5513	5.0113	5.3010	4.7933	2.1547	3.1844	3.3704
H11	3.0152	2.4204	3.9279	3.5101	2.8097	2.9167	3.8531	1.0933	1.7642	1.7527		4.5753	5.3323	5.0283	4.8107	2.1625	3.2132	3.4114
C12	3.9428	4.6455	4.6916	3.5924	3.1137	4.0130	2.7381	3.9137	4.0921	4.5513	4.5753		1.0936	1.0937	1.0882	2.5521	1.4994	2.1871
H13	4.9081	5.6211	5.6013	4.6451	3.8832	4.6287	3.3924	4.5205	4.5807	5.0113	5.3323	1.0936		1.7511	1.7630	3.2667	2.1480	2.5356
H14	4.3542	4.9998	5.1328	3.7479	3.8554	4.8540	3.5574	4.5079	4.5621	5.3010	5.0283	1.0937	1.7511		1.7595	3.2522	2.1459	2.5445
H15	3.4852	4.3732	4.0319	3.1593	2.7400	3.6465	2.0637	4.2526	4.6748	4.7933	4.8107	1.0882	1.7630	1.7595		2.7566	2.1725	3.1016
C16	2.5482	2.8127	3.4889	2.8315	1.5117	2.1314	2.1530	1.5071	2.1621	2.1547	2.1625	2.5521	3.2667	3.2522	2.7566		1.3357	2.0718
C17	3.4659	3.8767	4.4030	3.3714	2.5170	3.2925	2.6796	2.4716	2.5959	3.1844	3.2132	1.4994	2.1480	2.1459	2.1725	1.3357		1.0870
H18	4.3602	4.5882	5.3600	4.2365	3.4794	4.1441	3.7463	2.6217	2.2749	3.3704	3.4114	2.1871	2.5356	2.5445	3.1016	2.0718	1.0870

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	108.771	C1	C5	H7	108.980
C1	C5	C16	113.397	H2	C1	H3	107.605
H2	C1	H4	107.664	H2	C1	C5	111.648
H3	C1	H4	108.051	H3	C1	C5	110.860
H4	C1	C5	110.853	C5	C16	C8	115.191
C5	C16	C17	124.140	H6	C5	H7	106.087
H6	C5	C16	108.676	H7	C5	C16	110.655
C8	C16	C17	120.667	H9	C8	H10	108.112
H9	C8	H11	107.851	H9	C8	C16	111.750
H10	C8	H11	106.507	H10	C8	C16	110.858
H11	C8	C16	111.539	C12	C17	C16	128.278
C12	C17	H18	114.537	H13	C12	H14	106.369
H13	C12	H15	107.808	H13	C12	C17	110.897
H14	C12	H15	107.495	H14	C12	C17	110.724
H15	C12	C17	113.239	C16	C17	H18	117.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.552
2	H	0.147
3	H	0.142
4	H	0.149
5	C	-0.280
6	H	0.140
7	H	0.125
8	C	-0.459
9	H	0.123
10	H	0.153
11	H	0.145
12	C	-0.483
13	H	0.145
14	H	0.150
15	H	0.132
16	C	0.591
17	C	-0.482
18	H	0.113

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

	x	y	z	Total
	0.134	-0.163	0.062	0.219
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	13.821	0.362	0.423
y	0.362	11.332	-0.087
z	0.423	-0.087	9.275

<r²> (average value of r²) Å²

<r²>	210.752
(<r²>)^1/2	14.517

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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