CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.536258
Energy at 298.15K	-235.548365
HF Energy	-235.277591
Nuclear repulsion energy	238.299625

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3015	58.29
2	A	3162	3001	21.90
3	A	3159	2999	29.11
4	A	3154	2994	6.32
5	A	3153	2993	44.70
6	A	3123	2964	12.33
7	A	3116	2957	20.28
8	A	3114	2955	35.87
9	A	3080	2924	26.50
10	A	3069	2913	16.47
11	A	3066	2910	55.69
12	A	3060	2904	22.29
13	A	1758	1669	0.14
14	A	1563	1483	8.43
15	A	1551	1472	3.01
16	A	1550	1471	3.81
17	A	1548	1469	4.87
18	A	1535	1457	2.66
19	A	1532	1455	5.29
20	A	1528	1450	3.54
21	A	1464	1389	1.14
22	A	1460	1386	1.82
23	A	1453	1379	2.80
24	A	1421	1349	1.56
25	A	1372	1302	5.29
26	A	1328	1260	1.09
27	A	1257	1193	1.75
28	A	1165	1106	3.06
29	A	1126	1069	3.19
30	A	1097	1041	3.15
31	A	1088	1033	0.94
32	A	1075	1020	3.61
33	A	1043	990	5.58
34	A	1022	970	0.65
35	A	945	897	4.53
36	A	849	806	11.58
37	A	809	768	1.70
38	A	755	717	0.79
39	A	567	539	2.11
40	A	527	500	2.65
41	A	400	380	0.30
42	A	311	295	0.28
43	A	269	255	1.00
44	A	241	229	0.84
45	A	221	210	0.06
46	A	176	167	0.86
47	A	121	115	0.19
48	A	51	48	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36803.6 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 34934.0 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 B2PLYP/6-31G*

A	B	C
0.13416	0.09155	0.06127

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.881	-1.074	-0.400
H2	2.589	-0.251	-0.490
H3	2.422	-1.957	-0.046
H4	1.468	-1.293	-1.386
C5	0.743	-0.717	0.576
H6	1.174	-0.523	1.565
H7	0.085	-1.577	0.655
C8	0.727	1.760	-0.002
H9	0.298	2.523	0.653
H10	1.779	1.645	0.266
H11	0.681	2.136	-1.027
C12	-2.225	-0.727	-0.075
H13	-2.264	-1.131	0.939
H14	-3.244	-0.462	-0.363
H15	-1.890	-1.527	-0.742
C16	-0.014	0.477	0.130
C17	-1.334	0.457	-0.156
H18	-1.771	1.361	-0.464

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0896	1.0938	1.0916	1.5414	2.1599	2.1432	3.0857	4.0688	2.8019	3.4842	4.1337	4.3570	5.1617	3.8134	2.5059	3.5699	4.3906
H2	1.0896		1.7708	1.7734	2.1818	2.5098	3.0564	2.7827	3.7743	2.1959	3.1018	4.8550	5.1352	5.8377	4.6635	2.7725	4.0000	4.6484
H3	1.0938	1.7708		1.7742	2.1783	2.4920	2.4700	4.0849	5.0068	3.6723	4.5545	4.8074	4.8600	5.8687	4.3890	3.4482	4.4667	5.3638
H4	1.0916	1.7734	1.7742		2.1697	3.0642	2.4820	3.4324	4.4816	3.3850	3.5362	3.9595	4.4005	4.8926	3.4270	2.7616	3.5254	4.2879
C5	1.5414	2.1818	2.1783	2.1697		1.0961	1.0865	2.5429	3.2708	2.5976	3.2726	3.0385	3.0575	4.1039	3.0535	1.4823	2.4956	3.4235
H6	2.1599	2.5098	2.4920	3.0642	1.0961		1.7684	2.8044	3.2978	2.5988	3.7455	3.7794	3.5474	4.8207	3.9642	2.1144	3.1957	4.0424
H7	2.1432	3.0564	2.4700	2.4820	1.0865	1.7684		3.4611	4.1056	3.6615	4.1197	2.5667	2.4079	3.6549	2.4186	2.1227	2.6095	3.6509
C8	3.0857	2.7827	4.0849	3.4324	2.5429	2.8044	3.4611		1.0935	1.0909	1.0925	3.8610	4.2650	4.5647	4.2659	1.4872	2.4431	2.5723
H9	4.0688	3.7743	5.0068	4.4816	3.2708	3.2978	4.1056	1.0935		1.7643	1.7654	4.1782	4.4715	4.7418	4.8093	2.1343	2.7536	2.6228
H10	2.8019	2.1959	3.6723	3.3850	2.5976	2.5988	3.6615	1.0909	1.7643		1.7652	4.6664	4.9503	5.4829	4.9534	2.1439	3.3583	3.6356
H11	3.4842	3.1018	4.5545	3.5362	3.2726	3.7455	4.1197	1.0925	1.7654	1.7652		4.1895	4.8180	4.7536	4.4843	2.1383	2.7636	2.6332
C12	4.1337	4.8550	4.8074	3.9595	3.0385	3.7794	2.5667	3.8610	4.1782	4.6664	4.1895		1.0918	1.0917	1.0938	2.5262	1.4847	2.1722
H13	4.3570	5.1352	4.8600	4.4005	3.0575	3.5474	2.4079	4.2650	4.4715	4.9503	4.8180	1.0918		1.7614	1.7670	2.8818	2.1416	2.9016
H14	5.1617	5.8377	5.8687	4.8926	4.1039	4.8207	3.6549	4.5647	4.7418	5.4829	4.7536	1.0917	1.7614		1.7638	3.3997	2.1297	2.3454
H15	3.8134	4.6635	4.3890	3.4270	3.0535	3.9642	2.4186	4.2659	4.8093	4.9534	4.4843	1.0938	1.7670	1.7638		2.8800	2.1424	2.9036
C16	2.5059	2.7725	3.4482	2.7616	1.4823	2.1144	2.1227	1.4872	2.1343	2.1439	2.1383	2.5262	2.8818	3.3997	2.8800		1.3508	2.0549
C17	3.5699	4.0000	4.4667	3.5254	2.4956	3.1957	2.6095	2.4431	2.7536	3.3583	2.7636	1.4847	2.1416	2.1297	2.1424	1.3508		1.0500
H18	4.3906	4.6484	5.3638	4.2879	3.4235	4.0424	3.6509	2.5723	2.6228	3.6356	2.6332	2.1722	2.9016	2.3454	2.9036	2.0549	1.0500

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	108.777	C1	C5	H7	108.037
C1	C5	C16	111.929	H2	C1	H3	108.394
H2	C1	H4	108.787	H2	C1	C5	110.881
H3	C1	H4	108.557	H3	C1	C5	110.357
H4	C1	C5	109.807	C5	C16	C8	117.820
C5	C16	C17	123.430	H6	C5	H7	108.238
H6	C5	C16	109.266	H7	C5	C16	110.505
C8	C16	C17	118.750	H9	C8	H10	107.737
H9	C8	H11	107.728	H9	C8	C16	110.668
H10	C8	H11	107.890	H10	C8	C16	111.605
H11	C8	C16	111.051	C12	C17	C16	125.913
C12	C17	H18	116.916	H13	C12	H14	107.553
H13	C12	H15	107.896	H13	C12	C17	111.540
H14	C12	H15	107.616	H14	C12	C17	110.581
H15	C12	C17	111.475	C16	C17	H18	117.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.456
2	H	0.152
3	H	0.150
4	H	0.157
5	C	-0.337
6	H	0.147
7	H	0.154
8	C	-0.513
9	H	0.159
10	H	0.156
11	H	0.157
12	C	-0.500
13	H	0.160
14	H	0.160
15	H	0.160
16	C	0.138
17	C	-0.179
18	H	0.135

Electric dipole moments

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	11.759	0.337	0.636
y	0.337	9.234	-0.227
z	0.636	-0.227	7.249

<r²> (average value of r²) Å²

<r²>	210.329
(<r²>)^1/2	14.503

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

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