CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-235.769124
Energy at 298.15K	-235.781183
Nuclear repulsion energy	238.192572

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3018	59.48
2	A	3141	3005	40.28
3	A	3138	3002	11.54
4	A	3135	3000	6.55
5	A	3132	2997	40.86
6	A	3100	2966	11.93
7	A	3090	2956	0.80
8	A	3089	2955	53.24
9	A	3058	2925	29.79
10	A	3043	2911	22.72
11	A	3040	2908	55.83
12	A	3035	2904	25.66
13	A	1763	1686	0.36
14	A	1537	1470	10.68
15	A	1526	1460	5.59
16	A	1524	1458	2.32
17	A	1522	1456	6.42
18	A	1508	1442	4.68
19	A	1506	1441	7.00
20	A	1500	1435	2.56
21	A	1439	1377	1.69
22	A	1436	1374	2.66
23	A	1429	1367	4.13
24	A	1402	1341	1.64
25	A	1351	1292	4.80
26	A	1310	1253	1.58
27	A	1242	1189	1.60
28	A	1151	1101	4.33
29	A	1111	1063	3.40
30	A	1085	1038	4.26
31	A	1070	1024	0.23
32	A	1061	1015	4.37
33	A	1027	983	7.54
34	A	1016	972	0.96
35	A	935	895	5.88
36	A	844	808	12.37
37	A	797	762	1.95
38	A	752	720	1.00
39	A	567	543	2.57
40	A	523	500	3.02
41	A	395	377	0.43
42	A	305	291	0.30
43	A	268	257	1.16
44	A	241	231	0.95
45	A	220	210	0.11
46	A	172	164	1.02
47	A	131	125	0.23
48	A	49	46	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36433.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34856.0 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 B3PW91/6-31G*

A	B	C
0.13605	0.09033	0.06096

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.705	-1.271	-0.438
H2	2.386	-0.552	-0.907
H3	2.315	-2.078	-0.016
H4	1.077	-1.697	-1.228
C5	0.844	-0.610	0.647
H6	1.503	-0.239	1.445
H7	0.210	-1.373	1.112
C8	0.747	1.837	-0.064
H9	0.099	2.616	-0.477
H10	1.156	2.204	0.888
H11	1.602	1.718	-0.744
C12	-2.201	-0.742	-0.036
H13	-3.056	-0.524	0.619
H14	-2.622	-1.012	-1.015
H15	-1.695	-1.627	0.359
C16	0.008	0.538	0.131
C17	-1.300	0.450	-0.157
H18	-1.790	1.351	-0.532

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0958	1.0962	1.0955	1.5348	2.1569	2.1559	3.2734	4.2063	3.7598	3.0063	3.9623	4.9335	4.3731	3.5104	2.5453	3.4746	4.3699
H2	1.0958		1.7685	1.7685	2.1906	2.5321	3.0802	3.0174	3.9315	3.5120	2.4074	4.6731	5.6519	5.0305	4.4063	2.8152	3.8934	4.6045
H3	1.0962	1.7685		1.7740	2.1812	2.4851	2.4902	4.2172	5.2115	4.5272	3.9302	4.7099	5.6271	5.1488	4.0530	3.4916	4.4138	5.3734
H4	1.0955	1.7685	1.7740		2.1800	3.0748	2.5162	3.7353	4.4865	4.4389	3.4892	3.6166	4.6763	3.7682	3.1951	2.8263	3.3780	4.2420
C5	1.5348	2.1906	2.1812	2.1800		1.0997	1.0954	2.5503	3.4974	2.8420	2.8161	3.1237	3.9006	3.8648	2.7502	1.5119	2.5235	3.4891
H6	2.1569	2.5321	2.4851	3.0748	1.0997		1.7528	2.6751	3.7172	2.5295	2.9373	4.0213	4.6419	4.8649	3.6521	2.1373	3.3014	4.1568
H7	2.1559	3.0802	2.4902	2.5162	1.0954	1.7528		3.4605	4.2958	3.7071	3.8647	2.7438	3.4097	3.5595	2.0638	2.1579	2.6854	3.7576
C8	3.2734	3.0174	4.2172	3.7353	2.5503	2.6751	3.4605		1.0947	1.0992	1.0985	3.9168	4.5275	4.5134	4.2592	1.5070	2.4746	2.6249
H9	4.2063	3.9315	5.2115	4.4865	3.4974	3.7172	4.2958	1.0947		1.7747	1.7713	4.0943	4.5841	4.5673	4.6824	2.1672	2.5991	2.2742
H10	3.7598	3.5120	4.5272	4.4389	2.8420	2.5295	3.7071	1.0992	1.7747		1.7598	4.5609	5.0248	5.3137	4.8047	2.1603	3.1938	3.3793
H11	3.0063	2.4074	3.9302	3.4892	2.8161	2.9373	3.8647	1.0985	1.7713	1.7598		4.5843	5.3456	5.0370	4.8246	2.1678	3.2214	3.4182
C12	3.9623	4.6731	4.7099	3.6166	3.1237	4.0213	2.7438	3.9168	4.0943	4.5609	4.5843		1.0986	1.0988	1.0936	2.5582	1.4986	2.1896
H13	4.9335	5.6519	5.6271	4.6763	3.9006	4.6419	3.4097	4.5275	4.5841	5.0248	5.3456	1.0986		1.7592	1.7708	3.2785	2.1517	2.5379
H14	4.3731	5.0305	5.1488	3.7682	3.8648	4.8649	3.5595	4.5134	4.5673	5.3137	5.0370	1.0988	1.7592		1.7674	3.2604	2.1496	2.5514
H15	3.5104	4.4063	4.0530	3.1951	2.7502	3.6521	2.0638	4.2592	4.6824	4.8047	4.8246	1.0936	1.7708	1.7674		2.7639	2.1760	3.1097
C16	2.5453	2.8152	3.4916	2.8263	1.5119	2.1373	2.1579	1.5070	2.1672	2.1603	2.1678	2.5582	3.2785	3.2604	2.7639		1.3419	2.0808
C17	3.4746	3.8934	4.4138	3.3780	2.5235	3.3014	2.6854	2.4746	2.5991	3.1938	3.2214	1.4986	2.1517	2.1496	2.1760	1.3419		1.0920
H18	4.3699	4.6045	5.3734	4.2420	3.4891	4.1568	3.7576	2.6249	2.2742	3.3793	3.4182	2.1896	2.5379	2.5514	3.1097	2.0808	1.0920

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	108.786	C1	C5	H7	108.961
C1	C5	C16	113.319	H2	C1	H3	107.566
H2	C1	H4	107.613	H2	C1	C5	111.677
H3	C1	H4	108.083	H3	C1	C5	110.898
H4	C1	C5	110.841	C5	C16	C8	115.294
C5	C16	C17	124.213	H6	C5	H7	105.974
H6	C5	C16	108.822	H7	C5	C16	110.700
C8	C16	C17	120.490	H9	C8	H10	107.977
H9	C8	H11	107.728	H9	C8	C16	111.838
H10	C8	H11	106.399	H10	C8	C16	111.003
H11	C8	C16	111.650	C12	C17	C16	128.393
C12	C17	H18	114.474	H13	C12	H14	106.373
H13	C12	H15	107.761	H13	C12	C17	110.940
H14	C12	H15	107.450	H14	C12	C17	110.768
H15	C12	C17	113.235	C16	C17	H18	117.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.504	-0.265
2	H	0.168	0.073
3	H	0.166	0.055
4	H	0.174	0.079
5	C	-0.379	0.166
6	H	0.162	0.008
7	H	0.167	-0.009
8	C	-0.574	-0.448
9	H	0.173	0.120
10	H	0.172	0.135
11	H	0.173	0.139
12	C	-0.555	-0.383
13	H	0.176	0.111
14	H	0.177	0.119
15	H	0.174	0.130
16	C	0.176	-0.051
17	C	-0.185	-0.102
18	H	0.140	0.123

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

	x	y	z	Total
	0.115	-0.127	0.029	0.174
CHELPG
AIM
ESP	0.106	-0.128	0.010	0.166

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.121	0.348	0.679
y	0.348	-38.707	-0.536
z	0.679	-0.536	-40.214

Traceless
	x	y	z
x	1.339	0.348	0.679
y	0.348	0.461	-0.536
z	0.679	-0.536	-1.800

Polar
3z²-r²	-3.600
x²-y²	0.586
xy	0.348
xz	0.679
yz	-0.536

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>	210.659
(<r²>)^1/2	14.514

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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