CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-235.789951
Energy at 298.15K	-235.801889
Nuclear repulsion energy	236.889318

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3041	3032	65.95
2	A	3024	3015	11.16
3	A	3020	3011	36.11
4	A	3019	3010	19.57
5	A	3013	3004	41.14
6	A	2986	2977	8.65
7	A	2968	2959	30.93
8	A	2965	2956	31.91
9	A	2958	2949	25.93
10	A	2939	2930	8.59
11	A	2938	2929	89.18
12	A	2933	2924	13.94
13	A	1662	1657	0.37
14	A	1479	1474	7.77
15	A	1467	1463	3.67
16	A	1465	1460	3.56
17	A	1463	1459	5.49
18	A	1450	1446	3.10
19	A	1448	1444	5.62
20	A	1443	1438	1.93
21	A	1382	1377	2.04
22	A	1378	1374	0.69
23	A	1373	1369	3.20
24	A	1348	1344	3.04
25	A	1305	1301	3.36
26	A	1265	1261	1.41
27	A	1189	1186	2.43
28	A	1105	1102	5.44
29	A	1070	1067	2.99
30	A	1039	1035	1.61
31	A	1034	1031	1.64
32	A	1020	1017	4.34
33	A	986	983	5.24
34	A	960	957	0.86
35	A	893	891	5.71
36	A	815	813	11.20
37	A	776	773	1.50
38	A	716	714	0.65
39	A	551	550	2.71
40	A	511	509	2.28
41	A	386	385	0.38
42	A	294	293	0.27
43	A	262	261	1.05
44	A	233	232	1.18
45	A	209	208	0.06
46	A	169	168	0.73
47	A	128	127	0.19
48	A	55	55	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35065.8 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 34960.6 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/cc-pVTZ

A	B	C
0.13444	0.08910	0.06008

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.736	-1.270	-0.437
H2	2.418	-0.547	-0.901
H3	2.348	-2.071	-0.003
H4	1.119	-1.706	-1.232
C5	0.851	-0.607	0.648
H6	1.503	-0.229	1.451
H7	0.219	-1.377	1.107
C8	0.734	1.856	-0.065
H9	0.075	2.632	-0.470
H10	1.145	2.220	0.889
H11	1.587	1.748	-0.750
C12	-2.210	-0.762	-0.038
H13	-1.701	-1.644	0.364
H14	-3.071	-0.545	0.613
H15	-2.627	-1.037	-1.018
C16	0.000	0.542	0.128
C17	-1.311	0.443	-0.157
H18	-1.810	1.342	-0.530

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0968	1.0975	1.0969	1.5493	2.1679	2.1668	3.3037	4.2412	3.7801	3.0376	3.9992	3.5492	4.9739	4.4082	2.5721	3.5070	4.4049
H2	1.0968		1.7709	1.7714	2.2044	2.5434	3.0910	3.0509	3.9725	3.5328	2.4449	4.7128	4.4462	5.6939	5.0700	2.8440	3.9290	4.6448
H3	1.0975	1.7709		1.7760	2.1929	2.4939	2.4989	4.2465	5.2448	4.5454	3.9652	4.7429	4.0883	5.6637	5.1819	3.5155	4.4424	5.4050
H4	1.0969	1.7714	1.7760		2.1942	3.0862	2.5275	3.7678	4.5264	4.4625	3.5183	3.6613	3.2413	4.7235	3.8117	2.8557	3.4175	4.2846
C5	1.5493	2.2044	2.1929	2.1942		1.1010	1.0962	2.5670	3.5136	2.8531	2.8362	3.1410	2.7694	3.9229	3.8806	1.5215	2.5352	3.5024
H6	2.1679	2.5434	2.4939	3.0862	1.1010		1.7560	2.6901	3.7304	2.5386	2.9596	4.0359	3.6676	4.6614	4.8793	2.1454	3.3105	4.1676
H7	2.1668	3.0910	2.4989	2.5275	1.0962	1.7560		3.4769	4.3104	3.7211	3.8838	2.7554	2.0767	3.4301	3.5684	2.1654	2.6933	3.7670
C8	3.3037	3.0509	4.2465	3.7678	2.5670	2.6901	3.4769		1.0958	1.1009	1.0999	3.9396	4.2850	4.5502	4.5361	1.5170	2.4874	2.6364
H9	4.2412	3.9725	5.2448	4.5264	3.5136	3.7304	4.3104	1.0958		1.7782	1.7744	4.1142	4.7045	4.6006	4.5898	2.1751	2.6098	2.2847
H10	3.7801	3.5328	4.5454	4.4625	2.8531	2.5386	3.7211	1.1009	1.7782		1.7620	4.5840	4.8283	5.0505	5.3370	2.1695	3.2079	3.3942
H11	3.0376	2.4449	3.9652	3.5183	2.8362	2.9596	3.8838	1.0999	1.7744	1.7620		4.6074	4.8537	5.3683	5.0588	2.1779	3.2336	3.4283
C12	3.9992	4.7128	4.7429	3.6613	3.1410	4.0359	2.7554	3.9396	4.1142	4.5840	4.6074		1.0947	1.1004	1.1005	2.5719	1.5079	2.1972
H13	3.5492	4.4462	4.0883	3.2413	2.7694	3.6676	2.0767	4.2850	4.7045	4.8283	4.8537	1.0947		1.7736	1.7703	2.7802	2.1859	3.1185
H14	4.9739	5.6939	5.6637	4.7235	3.9229	4.6614	3.4301	4.5502	4.6006	5.0505	5.3683	1.1004	1.7736		1.7603	3.2944	2.1605	2.5416
H15	4.4082	5.0700	5.1819	3.8117	3.8806	4.8793	3.5684	4.5361	4.5898	5.3370	5.0588	1.1005	1.7703	1.7603		3.2730	2.1595	2.5624
C16	2.5721	2.8440	3.5155	2.8557	1.5215	2.1454	2.1654	1.5170	2.1751	2.1695	2.1779	2.5719	2.7802	3.2944	3.2730		1.3461	2.0856
C17	3.5070	3.9290	4.4424	3.4175	2.5352	3.3105	2.6933	2.4874	2.6098	3.2079	3.2336	1.5079	2.1859	2.1605	2.1595	1.3461		1.0934
H18	4.4049	4.6448	5.4050	4.2846	3.5024	4.1676	3.7670	2.6364	2.2847	3.3942	3.4283	2.1972	3.1185	2.5416	2.5624	2.0856	1.0934

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	108.583	C1	C5	H7	108.771
C1	C5	C16	113.778	H2	C1	H3	107.613
H2	C1	H4	107.707	H2	C1	C5	111.691
H3	C1	H4	108.061	H3	C1	C5	110.736
H4	C1	C5	110.876	C5	C16	C8	115.307
C5	C16	C17	124.167	H6	C5	H7	106.110
H6	C5	C16	108.725	H7	C5	C16	110.576
C8	C16	C17	120.526	H9	C8	H10	108.092
H9	C8	H11	107.823	H9	C8	C16	111.700
H10	C8	H11	106.377	H10	C8	C16	110.942
H11	C8	C16	111.672	C12	C17	C16	128.537
C12	C17	H18	114.331	H13	C12	H14	107.805
H13	C12	H15	107.500	H13	C12	C17	113.305
H14	C12	H15	106.219	H14	C12	C17	110.887
H15	C12	C17	110.800	C16	C17	H18	117.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.276
2	H	0.087
3	H	0.085
4	H	0.090
5	C	-0.138
6	H	0.068
7	H	0.076
8	C	-0.281
9	H	0.082
10	H	0.084
11	H	0.084
12	C	-0.272
13	H	0.084
14	H	0.091
15	H	0.091
16	C	0.094
17	C	-0.129
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
	0.112	-0.150	0.063	0.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.868	0.321	0.645
y	0.321	-40.413	-0.488
z	0.645	-0.488	-41.614

Traceless
	x	y	z
x	1.146	0.321	0.645
y	0.321	0.328	-0.488
z	0.645	-0.488	-1.473

Polar
3z²-r²	-2.947
x²-y²	0.545
xy	0.321
xz	0.645
yz	-0.488

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>	214.150
(<r²>)^1/2	14.634

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

using model chemistry: BLYP/cc-pVTZ

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/cc-pVTZ

States and conformations

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