CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-235.646582
Energy at 298.15K	-235.658577
Nuclear repulsion energy	235.362516

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3037	83.11
2	A	3046	3023	51.73
3	A	3042	3019	9.83
4	A	3039	3016	8.23
5	A	3037	3014	55.46
6	A	3001	2978	13.89
7	A	2988	2965	41.62
8	A	2984	2961	37.61
9	A	2967	2945	32.93
10	A	2946	2924	13.93
11	A	2944	2921	96.71
12	A	2940	2917	19.52
13	A	1682	1670	0.20
14	A	1520	1508	9.49
15	A	1509	1498	3.10
16	A	1507	1496	2.73
17	A	1505	1494	6.24
18	A	1494	1482	5.13
19	A	1491	1479	5.19
20	A	1485	1474	2.83
21	A	1425	1414	1.97
22	A	1421	1410	1.88
23	A	1413	1402	2.90
24	A	1380	1369	3.65
25	A	1337	1326	3.90
26	A	1288	1278	1.90
27	A	1212	1203	1.88
28	A	1132	1123	4.15
29	A	1096	1088	3.50
30	A	1067	1059	1.49
31	A	1061	1053	4.53
32	A	1047	1039	8.97
33	A	1010	1002	3.44
34	A	977	969	0.70
35	A	913	906	5.46
36	A	833	826	11.87
37	A	797	791	2.64
38	A	722	717	0.86
39	A	555	551	2.82
40	A	520	516	2.81
41	A	393	390	0.41
42	A	300	297	0.26
43	A	263	261	0.94
44	A	238	236	1.19
45	A	217	215	0.14
46	A	168	167	1.03
47	A	128	127	0.26
48	A	50	50	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35574.0 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 35303.6 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 BLYP/6-31G

A	B	C
0.13398	0.08731	0.05926

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.762	-1.262	-0.440
H2	2.448	-0.519	-0.881
H3	2.375	-2.073	-0.011
H4	1.154	-1.686	-1.258
C5	0.850	-0.622	0.651
H6	1.493	-0.254	1.476
H7	0.212	-1.410	1.085
C8	0.743	1.859	-0.059
H9	0.082	2.646	-0.456
H10	1.167	2.219	0.898
H11	1.595	1.750	-0.758
C12	-2.233	-0.761	-0.041
H13	-1.723	-1.646	0.371
H14	-3.103	-0.542	0.607
H15	-2.644	-1.045	-1.030
C16	-0.002	0.540	0.132
C17	-1.326	0.447	-0.160
H18	-1.824	1.353	-0.534

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.1036	1.1040	1.1033	1.5593	2.1815	2.1796	3.3047	4.2540	3.7765	3.0337	4.0454	3.5987	5.0280	4.4502	2.5851	3.5400	4.4389
H2	1.1036		1.7831	1.7829	2.2163	2.5570	3.1084	3.0391	3.9749	3.5076	2.4278	4.7619	4.4989	5.7473	5.1215	2.8546	3.9618	4.6774
H3	1.1040	1.7831		1.7879	2.2067	2.5093	2.5139	4.2575	5.2661	4.5507	3.9735	4.7910	4.1380	5.7215	5.2234	3.5351	4.4798	5.4446
H4	1.1033	1.7829	1.7879		2.2062	3.1042	2.5402	3.7639	4.5340	4.4603	3.5002	3.7152	3.3062	4.7859	3.8581	2.8668	3.4500	4.3156
C5	1.5593	2.2163	2.2067	2.2062		1.1082	1.1032	2.5824	3.5350	2.8691	2.8577	3.1628	2.7841	3.9544	3.9004	1.5312	2.5561	3.5291
H6	2.1815	2.5570	2.5093	3.1042	1.1082		1.7688	2.7173	3.7599	2.5607	3.0031	4.0544	3.6745	4.6861	4.9005	2.1611	3.3331	4.1979
H7	2.1796	3.1084	2.5139	2.5402	1.1032	1.7688		3.5037	4.3410	3.7573	3.9111	2.7688	2.0764	3.4601	3.5723	2.1809	2.7133	3.7944
C8	3.3047	3.0391	4.2575	3.7639	2.5824	2.7173	3.5037		1.1023	1.1075	1.1066	3.9646	4.3071	4.5823	4.5658	1.5265	2.5062	2.6593
H9	4.2540	3.9749	5.2661	4.5340	3.5350	3.7599	4.3410	1.1023		1.7875	1.7839	4.1396	4.7291	4.6295	4.6243	2.1884	2.6274	2.3046
H10	3.7765	3.5076	4.5507	4.4603	2.8691	2.5607	3.7573	1.1075	1.7875		1.7732	4.6177	4.8552	5.0933	5.3756	2.1847	3.2360	3.4277
H11	3.0337	2.4278	3.9735	3.5002	2.8577	3.0031	3.9111	1.1066	1.7839	1.7732		4.6334	4.8804	5.4021	5.0848	2.1919	3.2532	3.4492
C12	4.0454	4.7619	4.7910	3.7152	3.1628	4.0544	2.7688	3.9646	4.1396	4.6177	4.6334		1.1013	1.1071	1.1074	2.5884	1.5155	2.2082
H13	3.5987	4.4989	4.1380	3.3062	2.7841	3.6745	2.0764	4.3071	4.7291	4.8552	4.8804	1.1013		1.7831	1.7802	2.7928	2.1958	3.1337
H14	5.0280	5.7473	5.7215	4.7859	3.9544	4.6861	3.4601	4.5823	4.6295	5.0933	5.4021	1.1071	1.7831		1.7725	3.3187	2.1735	2.5540
H15	4.4502	5.1215	5.2234	3.8581	3.9004	4.9005	3.5723	4.5658	4.6243	5.3756	5.0848	1.1074	1.7802	1.7725		3.2930	2.1733	2.5823
C16	2.5851	2.8546	3.5351	2.8668	1.5312	2.1611	2.1809	1.5265	2.1884	2.1847	2.1919	2.5884	2.7928	3.3187	3.2930		1.3588	2.1036
C17	3.5400	3.9618	4.4798	3.4500	2.5561	3.3331	2.7133	2.5062	2.6274	3.2360	3.2532	1.5155	2.1958	2.1735	2.1733	1.3588		1.0992
H18	4.4389	4.6774	5.4446	4.3156	3.5291	4.1979	3.7944	2.6593	2.3046	3.4277	3.4492	2.2082	3.1337	2.5540	2.5823	2.1036	1.0992

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	108.546	C1	C5	H7	108.683
C1	C5	C16	113.535	H2	C1	H3	107.742
H2	C1	H4	107.778	H2	C1	C5	111.521
H3	C1	H4	108.186	H3	C1	C5	110.737
H4	C1	C5	110.739	C5	C16	C8	115.246
C5	C16	C17	124.266	H6	C5	H7	106.229
H6	C5	C16	108.867	H7	C5	C16	110.702
C8	C16	C17	120.487	H9	C8	H10	107.973
H9	C8	H11	107.723	H9	C8	C16	111.687
H10	C8	H11	106.422	H10	C8	C16	111.084
H11	C8	C16	111.710	C12	C17	C16	128.382
C12	C17	H18	114.306	H13	C12	H14	107.691
H13	C12	H15	107.417	H13	C12	C17	113.145
H14	C12	H15	106.334	H14	C12	C17	110.988
H15	C12	C17	110.947	C16	C17	H18	117.312

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.362
2	H	0.121
3	H	0.116
4	H	0.124
5	C	-0.274
6	H	0.110
7	H	0.115
8	C	-0.441
9	H	0.123
10	H	0.125
11	H	0.128
12	C	-0.416
13	H	0.126
14	H	0.128
15	H	0.129
16	C	0.182
17	C	-0.113
18	H	0.080

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

	x	y	z	Total
	0.129	-0.136	0.025	0.189
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.787	0.421	0.564
y	0.421	-39.317	-0.449
z	0.564	-0.449	-40.758

Traceless
	x	y	z
x	1.251	0.421	0.564
y	0.421	0.455	-0.449
z	0.564	-0.449	-1.706

Polar
3z²-r²	-3.412
x²-y²	0.530
xy	0.421
xz	0.564
yz	-0.449

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	216.089
(<r²>)^1/2	14.700

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

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

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