CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.717821
Energy at 298.15K	-235.729688
Nuclear repulsion energy	236.042183

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3048	3043	62.04
2	A	3031	3025	14.06
3	A	3028	3022	35.18
4	A	3027	3021	20.02
5	A	3021	3015	40.96
6	A	2993	2988	10.85
7	A	2973	2967	15.96
8	A	2972	2966	39.41
9	A	2956	2951	32.04
10	A	2944	2938	36.81
11	A	2935	2930	52.08
12	A	2931	2926	33.80
13	A	1662	1659	0.58
14	A	1450	1447	7.04
15	A	1436	1434	6.70
16	A	1435	1432	5.87
17	A	1433	1431	1.24
18	A	1419	1416	1.80
19	A	1417	1414	8.26
20	A	1414	1412	1.26
21	A	1357	1355	3.19
22	A	1355	1352	1.38
23	A	1346	1344	3.07
24	A	1332	1329	2.17
25	A	1284	1282	3.38
26	A	1248	1246	1.59
27	A	1184	1182	2.21
28	A	1097	1095	5.70
29	A	1056	1054	2.88
30	A	1032	1030	1.97
31	A	1017	1015	1.06
32	A	1003	1001	2.63
33	A	981	979	5.62
34	A	964	962	1.15
35	A	892	890	5.70
36	A	798	797	12.57
37	A	764	763	1.32
38	A	719	718	0.65
39	A	548	547	3.13
40	A	509	508	2.17
41	A	385	385	0.35
42	A	292	292	0.28
43	A	261	261	1.13
44	A	229	228	1.26
45	A	201	201	0.02
46	A	172	172	0.93
47	A	122	122	0.19
48	A	49	49	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34861.6 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 34795.3 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 BLYP/aug-cc-pVDZ

A	B	C
0.13158	0.08987	0.06004

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.685	-1.317	-0.444
H2	2.366	-0.614	-0.958
H3	2.302	-2.125	-0.008
H4	1.021	-1.763	-1.207
C5	0.855	-0.604	0.658
H6	1.550	-0.219	1.432
H7	0.215	-1.350	1.163
C8	0.764	1.862	-0.073
H9	0.109	2.645	-0.495
H10	1.175	2.235	0.888
H11	1.629	1.735	-0.755
C12	-2.209	-0.745	-0.029
H13	-3.064	-0.529	0.642
H14	-2.645	-1.017	-1.012
H15	-1.687	-1.636	0.361
C16	0.015	0.554	0.131
C17	-1.306	0.462	-0.160
H18	-1.803	1.367	-0.544

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.1054	1.1061	1.1053	1.5529	2.1779	2.1780	3.3313	4.2647	3.8281	3.0687	3.9574	4.9353	4.3778	3.4818	2.5731	3.4913	4.4027
H2	1.1054		1.7861	1.7862	2.2117	2.5554	3.1085	3.0791	3.9908	3.5973	2.4702	4.6694	5.6612	5.0275	4.3829	2.8411	3.9077	4.6339
H3	1.1061	1.7861		1.7912	2.2026	2.5048	2.5158	4.2748	5.2730	4.5922	3.9893	4.7173	5.6364	5.1684	4.0364	3.5255	4.4420	5.4164
H4	1.1053	1.7862	1.7912		2.2021	3.1028	2.5368	3.8076	4.5577	4.5164	3.5793	3.5854	4.6511	3.7467	3.1321	2.8585	3.3851	4.2680
C5	1.5529	2.2117	2.2026	2.2021		1.1090	1.1048	2.5744	3.5279	2.8665	2.8402	3.1435	3.9203	3.9006	2.7603	1.5252	2.5447	3.5211
H6	2.1779	2.5554	2.5048	3.1028	1.1090		1.7706	2.6859	3.7407	2.5414	2.9334	4.0673	4.6918	4.9206	3.6931	2.1556	3.3397	4.2026
H7	2.1780	3.1085	2.5158	2.5368	1.1048	1.7706		3.4852	4.3266	3.7214	3.8977	2.7678	3.4200	3.6083	2.0842	2.1750	2.7097	3.7902
C8	3.3313	3.0791	4.2748	3.8076	2.5744	2.6859	3.4852		1.1043	1.1094	1.1086	3.9545	4.5699	4.5605	4.2937	1.5207	2.5005	2.6560
H9	4.2647	3.9908	5.2730	4.5577	3.5279	3.7407	4.3266	1.1043		1.7935	1.7900	4.1334	4.6304	4.6119	4.7212	2.1845	2.6234	2.3002
H10	3.8281	3.5973	4.5922	4.5164	2.8665	2.5414	3.7214	1.1094	1.7935		1.7761	4.6013	5.0665	5.3649	4.8432	2.1778	3.2243	3.4158
H11	3.0687	2.4702	3.9893	3.5793	2.8402	2.9334	3.8977	1.1086	1.7900	1.7761		4.6263	5.3944	5.0901	4.8585	2.1864	3.2534	3.4575
C12	3.9574	4.6694	4.7173	3.5854	3.1435	4.0673	2.7678	3.9545	4.1334	4.6013	4.6263		1.1089	1.1090	1.1034	2.5810	1.5129	2.2119
H13	4.9353	5.6612	5.6364	4.6511	3.9203	4.6918	3.4200	4.5699	4.6304	5.0665	5.3944	1.1089		1.7748	1.7889	3.3045	2.1720	2.5679
H14	4.3778	5.0275	5.1684	3.7467	3.9006	4.9206	3.6083	4.5605	4.6119	5.3649	5.0901	1.1090	1.7748		1.7843	3.2948	2.1697	2.5724
H15	3.4818	4.3829	4.0364	3.1321	2.7603	3.6931	2.0842	4.2937	4.7212	4.8432	4.8585	1.1034	1.7889	1.7843		2.7840	2.1947	3.1388
C16	2.5731	2.8411	3.5255	2.8585	1.5252	2.1556	2.1750	1.5207	2.1845	2.1778	2.1864	2.5810	3.3045	3.2948	2.7840		1.3559	2.1028
C17	3.4913	3.9077	4.4420	3.3851	2.5447	3.3397	2.7097	2.5005	2.6234	3.2243	3.2534	1.5129	2.1720	2.1697	2.1947	1.3559		1.1022
H18	4.4027	4.6339	5.4164	4.2680	3.5211	4.2026	3.7902	2.6560	2.3002	3.4158	3.4575	2.2119	2.5679	2.5724	3.1388	2.1028	1.1022

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	108.653	C1	C5	H7	108.899
C1	C5	C16	113.425	H2	C1	H3	107.731
H2	C1	H4	107.799	H2	C1	C5	111.501
H3	C1	H4	108.192	H3	C1	C5	110.736
H4	C1	C5	110.743	C5	C16	C8	115.385
C5	C16	C17	123.971	H6	C5	H7	106.221
H6	C5	C16	108.808	H7	C5	C16	110.567
C8	C16	C17	120.641	H9	C8	H10	108.218
H9	C8	H11	107.974	H9	C8	C16	111.663
H10	C8	H11	106.400	H10	C8	C16	110.818
H11	C8	C16	111.550	C12	C17	C16	128.147
C12	C17	H18	114.603	H13	C12	H14	106.306
H13	C12	H15	107.916	H13	C12	C17	110.937
H14	C12	H15	107.515	H14	C12	C17	110.754
H15	C12	C17	113.109	C16	C17	H18	117.250

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.026
2	H	-0.390
3	H	-0.374
4	H	-0.349
5	C	1.112
6	H	-0.581
7	H	-0.495
8	C	0.649
9	H	-0.496
10	H	-0.196
11	H	-0.273
12	C	0.610
13	H	-0.240
14	H	-0.187
15	H	-0.581
16	C	0.897
17	C	0.953
18	H	-1.086

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

	x	y	z	Total
	0.119	-0.166	0.065	0.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.291	0.297	0.667
y	0.297	-40.879	-0.548
z	0.667	-0.548	-42.026

Traceless
	x	y	z
x	1.161	0.297	0.667
y	0.297	0.280	-0.548
z	0.667	-0.548	-1.441

Polar
3z²-r²	-2.882
x²-y²	0.588
xy	0.297
xz	0.667
yz	-0.548

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

	x	y	z
x	14.834	0.418	0.441
y	0.418	12.254	-0.102
z	0.441	-0.102	9.943

<r²> (average value of r²) Å²

<r²>	214.917
(<r²>)^1/2	14.660

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

using model chemistry: BLYP/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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