CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-235.810209
Energy at 298.15K	-235.822306
Nuclear repulsion energy	238.798617

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3019	54.10
2	A	3159	3006	33.11
3	A	3157	3004	14.76
4	A	3155	3002	4.91
5	A	3152	2999	37.91
6	A	3119	2968	11.31
7	A	3112	2961	17.69
8	A	3110	2959	30.95
9	A	3071	2922	29.09
10	A	3061	2913	26.46
11	A	3056	2908	43.23
12	A	3050	2902	29.03
13	A	1776	1690	0.47
14	A	1527	1453	10.37
15	A	1516	1443	5.83
16	A	1514	1441	2.33
17	A	1511	1438	6.40
18	A	1497	1424	3.51
19	A	1495	1423	8.21
20	A	1489	1417	2.00
21	A	1432	1362	1.40
22	A	1428	1359	3.44
23	A	1421	1352	4.55
24	A	1399	1331	1.24
25	A	1345	1280	4.34
26	A	1307	1243	1.64
27	A	1243	1183	1.42
28	A	1151	1095	4.42
29	A	1110	1056	3.52
30	A	1086	1033	3.82
31	A	1067	1015	0.16
32	A	1060	1008	3.92
33	A	1025	976	7.96
34	A	1018	969	1.52
35	A	936	890	5.86
36	A	847	805	12.10
37	A	797	758	1.80
38	A	757	720	1.08
39	A	571	543	2.72
40	A	526	500	3.07
41	A	396	377	0.44
42	A	304	290	0.34
43	A	270	257	1.18
44	A	242	230	0.91
45	A	220	210	0.09
46	A	175	166	1.08
47	A	131	125	0.24
48	A	48	45	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36504.9 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 34734.4 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 mPW1PW91/6-31G**

A	B	C
0.13619	0.09117	0.06138

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.685	-1.279	-0.439
H2	2.363	-0.567	-0.917
H3	2.294	-2.085	-0.021
H4	1.049	-1.704	-1.219
C5	0.839	-0.610	0.649
H6	1.504	-0.239	1.439
H7	0.202	-1.363	1.120
C8	0.756	1.831	-0.066
H9	0.115	2.611	-0.482
H10	1.164	2.198	0.884
H11	1.610	1.704	-0.741
C12	-2.193	-0.734	-0.035
H13	-3.043	-0.518	0.622
H14	-2.616	-1.002	-1.010
H15	-1.685	-1.616	0.355
C16	0.011	0.540	0.132
C17	-1.295	0.456	-0.157
H18	-1.779	1.357	-0.534

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0932	1.0934	1.0929	1.5315	2.1537	2.1531	3.2678	4.1955	3.7562	2.9995	3.9373	4.9051	4.3481	3.4785	2.5380	3.4600	4.3543
H2	1.0932		1.7641	1.7640	2.1851	2.5285	3.0743	3.0100	3.9173	3.5106	2.3993	4.6438	5.6210	4.9992	4.3707	2.8038	3.8737	4.5834
H3	1.0934	1.7641		1.7698	2.1776	2.4824	2.4902	4.2082	5.1979	4.5210	3.9174	4.6868	5.5997	5.1251	4.0243	3.4834	4.4001	5.3577
H4	1.0929	1.7640	1.7698		2.1745	3.0685	2.5105	3.7305	4.4762	4.4339	3.4869	3.5852	4.6410	3.7376	3.1556	2.8180	3.3598	4.2233
C5	1.5315	2.1851	2.1776	2.1745		1.0972	1.0931	2.5453	3.4898	2.8363	2.8072	3.1109	3.8831	3.8527	2.7327	1.5093	2.5179	3.4817
H6	2.1537	2.5285	2.4824	3.0685	1.0972		1.7493	2.6665	3.7071	2.5223	2.9221	4.0107	4.6279	4.8531	3.6383	2.1323	3.2958	4.1493
H7	2.1531	3.0743	2.4902	2.5105	1.0931	1.7493		3.4521	4.2855	3.6959	3.8537	2.7325	3.3897	3.5507	2.0512	2.1532	2.6795	3.7491
C8	3.2678	3.0100	4.2082	3.7305	2.5453	2.6665	3.4521		1.0919	1.0964	1.0958	3.9087	4.5194	4.5046	4.2451	1.5039	2.4709	2.6215
H9	4.1955	3.9173	5.1979	4.4762	3.4898	3.7071	4.2855	1.0919		1.7712	1.7677	4.0879	4.5802	4.5595	4.6699	2.1620	2.5951	2.2721
H10	3.7562	3.5106	4.5210	4.4339	2.8363	2.5223	3.6959	1.0964	1.7712		1.7558	4.5504	5.0139	5.3021	4.7895	2.1547	3.1876	3.3733
H11	2.9995	2.3993	3.9174	3.4869	2.8072	2.9221	3.8537	1.0958	1.7677	1.7558		4.5717	5.3329	5.0250	4.8039	2.1617	3.2146	3.4128
C12	3.9373	4.6438	4.6868	3.5852	3.1109	4.0107	2.7325	3.9087	4.0879	4.5504	4.5717		1.0958	1.0959	1.0910	2.5508	1.4958	2.1883
H13	4.9051	5.6210	5.5997	4.6410	3.8831	4.6279	3.3897	4.5194	4.5802	5.0139	5.3329	1.0958		1.7550	1.7670	3.2685	2.1475	2.5391
H14	4.3481	4.9992	5.1251	3.7376	3.8527	4.8531	3.5507	4.5046	4.5595	5.3021	5.0250	1.0959	1.7550		1.7633	3.2529	2.1448	2.5475
H15	3.4785	4.3707	4.0243	3.1556	2.7327	3.6383	2.0512	4.2451	4.6699	4.7895	4.8039	1.0910	1.7670	1.7633		2.7522	2.1702	3.1045
C16	2.5380	2.8038	3.4834	2.8180	1.5093	2.1323	2.1532	1.5039	2.1620	2.1547	2.1617	2.5508	3.2685	3.2529	2.7522		1.3394	2.0765
C17	3.4600	3.8737	4.4001	3.3598	2.5179	3.2958	2.6795	2.4709	2.5951	3.1876	3.2146	1.4958	2.1475	2.1448	2.1702	1.3394		1.0897
H18	4.3543	4.5834	5.3577	4.2233	3.4817	4.1493	3.7491	2.6215	2.2721	3.3733	3.4128	2.1883	2.5391	2.5475	3.1045	2.0765	1.0897

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	108.910	C1	C5	H7	109.096
C1	C5	C16	113.156	H2	C1	H3	107.563
H2	C1	H4	107.587	H2	C1	C5	111.623
H3	C1	H4	108.098	H3	C1	C5	111.012
H4	C1	C5	110.794	C5	C16	C8	115.287
C5	C16	C17	124.122	H6	C5	H7	106.009
H6	C5	C16	108.760	H7	C5	C16	110.647
C8	C16	C17	120.588	H9	C8	H10	108.069
H9	C8	H11	107.800	H9	C8	C16	111.812
H10	C8	H11	106.435	H10	C8	C16	110.944
H11	C8	C16	111.545	C12	C17	C16	128.151
C12	C17	H18	114.731	H13	C12	H14	106.409
H13	C12	H15	107.808	H13	C12	C17	110.974
H14	C12	H15	107.470	H14	C12	C17	110.751
H15	C12	C17	113.125	C16	C17	H18	117.117

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.388
2	H	0.131
3	H	0.129
4	H	0.138
5	C	-0.295
6	H	0.128
7	H	0.129
8	C	-0.434
9	H	0.133
10	H	0.136
11	H	0.136
12	C	-0.430
13	H	0.141
14	H	0.142
15	H	0.132
16	C	0.112
17	C	-0.144
18	H	0.105

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

	x	y	z	Total
	0.124	-0.131	0.025	0.182
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.053	0.371	0.663
y	0.371	-38.646	-0.535
z	0.663	-0.535	-40.193

Traceless
	x	y	z
x	1.366	0.371	0.663
y	0.371	0.477	-0.535
z	0.663	-0.535	-1.843

Polar
3z²-r²	-3.686
x²-y²	0.593
xy	0.371
xz	0.663
yz	-0.535

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>	209.434
(<r²>)^1/2	14.472

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

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