CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-235.779671
Energy at 298.15K	-235.791699
HF Energy	-235.779671
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3014	55.48
2	A	3162	2999	0.26
3	A	3154	2992	58.38
4	A	3153	2990	2.15
5	A	3147	2985	45.81
6	A	3117	2957	21.07
7	A	3115	2955	12.24
8	A	3106	2946	30.23
9	A	3069	2911	19.12
10	A	3069	2911	37.99
11	A	3062	2904	40.33
12	A	3049	2892	33.09
13	A	1795	1703	0.49
14	A	1551	1471	8.76
15	A	1538	1459	1.14
16	A	1534	1455	8.85
17	A	1530	1451	7.48
18	A	1517	1439	0.79
19	A	1516	1438	4.78
20	A	1514	1436	8.83
21	A	1454	1379	1.07
22	A	1451	1376	3.14
23	A	1445	1371	5.51
24	A	1418	1345	1.57
25	A	1370	1300	3.43
26	A	1322	1254	1.28
27	A	1251	1187	1.48
28	A	1159	1100	2.33
29	A	1122	1064	4.03
30	A	1094	1037	2.69
31	A	1081	1025	0.43
32	A	1073	1018	4.21
33	A	1038	985	8.69
34	A	1022	969	0.83
35	A	943	895	5.46
36	A	856	812	13.02
37	A	813	772	1.51
38	A	761	721	0.84
39	A	576	546	2.27
40	A	530	503	2.70
41	A	399	379	0.33
42	A	306	290	0.28
43	A	268	255	0.99
44	A	234	222	1.16
45	A	217	206	0.11
46	A	165	157	0.89
47	A	85	81	0.18
48	A	61	58	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36695.2 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 34805.4 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 wB97X-D/6-31G*

A	B	C
0.13057	0.09515	0.06226

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.626	-1.328	-0.447
H2	2.304	-0.646	-0.971
H3	2.228	-2.144	-0.034
H4	0.938	-1.749	-1.187
C5	0.847	-0.605	0.661
H6	1.555	-0.228	1.411
H7	0.213	-1.331	1.180
C8	0.781	1.838	-0.079
H9	0.141	2.622	-0.494
H10	1.204	2.207	0.864
H11	1.624	1.694	-0.767
C12	-2.186	-0.717	-0.030
H13	-3.037	-0.495	0.626
H14	-2.603	-0.983	-1.009
H15	-1.681	-1.603	0.364
C16	0.023	0.551	0.137
C17	-1.280	0.474	-0.151
H18	-1.760	1.374	-0.536

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0951	1.0951	1.0949	1.5352	2.1601	2.1545	3.2970	4.2200	3.7936	3.0389	3.8828	4.8565	4.2806	3.4161	2.5379	3.4321	4.3333
H2	1.0951		1.7687	1.7691	2.1887	2.5322	3.0770	3.0474	3.9484	3.5666	2.4460	4.5881	5.5767	4.9194	4.3104	2.8047	3.8439	4.5601
H3	1.0951	1.7687		1.7747	2.1817	2.4927	2.4886	4.2370	5.2234	4.5593	3.9543	4.6384	5.5560	5.0635	3.9659	3.4864	4.3787	5.3420
H4	1.0949	1.7691	1.7747		2.1749	3.0728	2.5098	3.7573	4.4968	4.4641	3.5361	3.4869	4.5447	3.6274	3.0469	2.8074	3.3067	4.1782
C5	1.5352	2.1887	2.1817	2.1749		1.0984	1.0943	2.5534	3.4993	2.8419	2.8160	3.1118	3.8848	3.8513	2.7333	1.5128	2.5188	3.4851
H6	2.1601	2.5322	2.4927	3.0728	1.0984		1.7523	2.6619	3.7079	2.5198	2.9056	4.0378	4.6654	4.8697	3.6680	2.1386	3.3114	4.1650
H7	2.1545	3.0770	2.4886	2.5098	1.0943	1.7523		3.4568	4.2933	3.6877	3.8643	2.7554	3.4007	3.5835	2.0796	2.1599	2.6937	3.7623
C8	3.2970	3.0474	4.2370	3.7573	2.5534	2.6619	3.4568		1.0940	1.0979	1.0974	3.9158	4.5293	4.5032	4.2541	1.5089	2.4726	2.6240
H9	4.2200	3.9484	5.2234	4.4968	3.4993	3.7079	4.2933	1.0940		1.7743	1.7706	4.0962	4.5897	4.5601	4.6803	2.1680	2.5981	2.2750
H10	3.7936	3.5666	4.5593	4.4641	2.8419	2.5198	3.6877	1.0979	1.7743		1.7608	4.5652	5.0340	5.3089	4.8051	2.1596	3.1944	3.3832
H11	3.0389	2.4460	3.9543	3.5361	2.8160	2.9056	3.8643	1.0974	1.7706	1.7608		4.5687	5.3343	5.0100	4.8036	2.1650	3.2098	3.4078
C12	3.8828	4.5881	4.6384	3.4869	3.1118	4.0378	2.7554	3.9158	4.0962	4.5652	4.5687		1.0971	1.0971	1.0930	2.5527	1.5013	2.1931
H13	4.8565	5.5767	5.5560	4.5447	3.8848	4.6654	3.4007	4.5293	4.5897	5.0340	5.3343	1.0971		1.7603	1.7705	3.2705	2.1512	2.5438
H14	4.2806	4.9194	5.0635	3.6274	3.8513	4.8697	3.5835	4.5032	4.5601	5.3089	5.0100	1.0971	1.7603		1.7664	3.2509	2.1475	2.5475
H15	3.4161	4.3104	3.9659	3.0469	2.7333	3.6680	2.0796	4.2541	4.6803	4.8051	4.8036	1.0930	1.7705	1.7664		2.7561	2.1771	3.1110
C16	2.5379	2.8047	3.4864	2.8074	1.5128	2.1386	2.1599	1.5089	2.1680	2.1596	2.1650	2.5527	3.2705	3.2509	2.7561		1.3369	2.0768
C17	3.4321	3.8439	4.3787	3.3067	2.5188	3.3114	2.6937	2.4726	2.5981	3.1944	3.2098	1.5013	2.1512	2.1475	2.1771	1.3369		1.0906
H18	4.3333	4.5601	5.3420	4.1782	3.4851	4.1650	3.7623	2.6240	2.2750	3.3832	3.4078	2.1931	2.5438	2.5475	3.1110	2.0768	1.0906

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	109.089	C1	C5	H7	108.883
C1	C5	C16	112.744	H2	C1	H3	107.719
H2	C1	H4	107.767	H2	C1	C5	111.534
H3	C1	H4	108.258	H3	C1	C5	110.976
H4	C1	C5	110.451	C5	C16	C8	115.347
C5	C16	C17	124.111	H6	C5	H7	106.099
H6	C5	C16	108.939	H7	C5	C16	110.858
C8	C16	C17	120.530	H9	C8	H10	108.090
H9	C8	H11	107.801	H9	C8	C16	111.813
H10	C8	H11	106.661	H10	C8	C16	110.899
H11	C8	C16	111.359	C12	C17	C16	128.065
C12	C17	H18	114.657	H13	C12	H14	106.689
H13	C12	H15	107.878	H13	C12	C17	110.802
H14	C12	H15	107.520	H14	C12	C17	110.509
H15	C12	C17	113.167	C16	C17	H18	117.271

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.488
2	H	0.162
3	H	0.163
4	H	0.168
5	C	-0.366
6	H	0.158
7	H	0.163
8	C	-0.556
9	H	0.170
10	H	0.169
11	H	0.167
12	C	-0.538
13	H	0.173
14	H	0.173
15	H	0.167
16	C	0.162
17	C	-0.187
18	H	0.140

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

	x	y	z	Total
	0.123	-0.125	0.023	0.177
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.145	0.322	0.650
y	0.322	-38.865	-0.622
z	0.650	-0.622	-40.239

Traceless
	x	y	z
x	1.407	0.322	0.650
y	0.322	0.327	-0.622
z	0.650	-0.622	-1.734

Polar
3z²-r²	-3.469
x²-y²	0.720
xy	0.322
xz	0.650
yz	-0.622

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

	x	y	z
x	11.872	0.311	0.620
y	0.311	9.315	-0.262
z	0.620	-0.262	7.366

<r²> (average value of r²) Å²

<r²>	207.583
(<r²>)^1/2	14.408

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

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