CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-235.856601
Energy at 298.15K	-235.868700
Nuclear repulsion energy	239.147489

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3015	57.39
2	A	3136	3001	18.34
3	A	3133	2997	7.82
4	A	3132	2997	35.25
5	A	3127	2992	39.17
6	A	3098	2964	8.46
7	A	3089	2955	0.83
8	A	3088	2954	49.62
9	A	3053	2921	30.39
10	A	3046	2914	28.76
11	A	3040	2908	43.74
12	A	3035	2903	28.61
13	A	1761	1684	0.66
14	A	1514	1449	12.66
15	A	1502	1437	3.89
16	A	1500	1435	5.49
17	A	1498	1433	9.09
18	A	1485	1420	5.09
19	A	1482	1418	9.28
20	A	1477	1413	2.53
21	A	1418	1356	1.45
22	A	1414	1352	5.17
23	A	1407	1346	6.78
24	A	1388	1328	1.09
25	A	1338	1280	2.69
26	A	1301	1244	1.63
27	A	1236	1183	1.40
28	A	1144	1095	4.96
29	A	1104	1057	3.36
30	A	1080	1034	2.69
31	A	1062	1016	0.91
32	A	1054	1008	3.41
33	A	1020	976	8.22
34	A	1013	969	1.61
35	A	930	889	6.11
36	A	843	807	14.47
37	A	795	760	1.72
38	A	754	721	0.96
39	A	572	547	3.89
40	A	524	502	2.80
41	A	394	377	0.44
42	A	303	290	0.40
43	A	269	257	1.37
44	A	239	228	1.37
45	A	215	205	0.06
46	A	174	166	1.04
47	A	127	122	0.24
48	A	50	48	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36256.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34687.0 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 mPW1PW91/6-311G**

A	B	C
0.13565	0.09201	0.06167

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.665	-1.293	-0.439
H2	2.338	-0.591	-0.936
H3	2.276	-2.096	-0.020
H4	1.015	-1.725	-1.203
C5	0.839	-0.605	0.651
H6	1.516	-0.228	1.426
H7	0.203	-1.345	1.140
C8	0.761	1.832	-0.069
H9	0.123	2.607	-0.495
H10	1.160	2.202	0.882
H11	1.618	1.697	-0.737
C12	-2.185	-0.730	-0.032
H13	-3.030	-0.514	0.630
H14	-2.613	-0.996	-1.004
H15	-1.673	-1.611	0.355
C16	0.014	0.544	0.130
C17	-1.288	0.460	-0.158
H18	-1.771	1.359	-0.537

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0924	1.0926	1.0922	1.5307	2.1530	2.1528	3.2741	4.1947	3.7702	3.0058	3.9120	4.8775	4.3250	3.4462	2.5352	3.4459	4.3418
H2	1.0924		1.7631	1.7630	2.1832	2.5275	3.0725	3.0183	3.9158	3.5345	2.4075	4.6145	5.5922	4.9678	4.3360	2.7984	3.8551	4.5662
H3	1.0926	1.7631		1.7686	2.1764	2.4816	2.4916	4.2102	5.1946	4.5308	3.9163	4.6655	5.5747	5.1067	3.9969	3.4802	4.3883	5.3466
H4	1.0922	1.7630	1.7686		2.1730	3.0667	2.5087	3.7422	4.4799	4.4485	3.5067	3.5499	4.6031	3.7056	3.1093	2.8163	3.3425	4.2094
C5	1.5307	2.1832	2.1764	2.1730		1.0960	1.0919	2.5425	3.4851	2.8348	2.7992	3.1025	3.8699	3.8478	2.7226	1.5078	2.5129	3.4762
H6	2.1530	2.5275	2.4816	3.0667	1.0960		1.7480	2.6546	3.6969	2.5151	2.8973	4.0089	4.6233	4.8516	3.6376	2.1286	3.2931	4.1445
H7	2.1528	3.0725	2.4916	2.5087	1.0919	1.7480		3.4451	4.2781	3.6833	3.8452	2.7297	3.3761	3.5556	2.0509	2.1505	2.6769	3.7445
C8	3.2741	3.0183	4.2102	3.7422	2.5425	2.6546	3.4451		1.0909	1.0955	1.0949	3.9039	4.5122	4.5006	4.2380	1.5024	2.4679	2.6186
H9	4.1947	3.9158	5.1946	4.4799	3.4851	3.6969	4.2781	1.0909		1.7707	1.7673	4.0833	4.5764	4.5528	4.6629	2.1587	2.5915	2.2691
H10	3.7702	3.5345	4.5308	4.4485	2.8348	2.5151	3.6833	1.0955	1.7707		1.7560	4.5406	4.9992	5.2933	4.7798	2.1512	3.1798	3.3644
H11	3.0058	2.4075	3.9163	3.5067	2.7992	2.8973	3.8452	1.0949	1.7673	1.7560		4.5663	5.3256	5.0230	4.7932	2.1583	3.2118	3.4126
C12	3.9120	4.6145	4.6655	3.5499	3.1025	4.0089	2.7297	3.9039	4.0833	4.5406	4.5663		1.0949	1.0949	1.0900	2.5457	1.4947	2.1879
H13	4.8775	5.5922	5.5747	4.6031	3.8699	4.6233	3.3761	4.5122	4.5764	4.9992	5.3256	1.0949		1.7542	1.7662	3.2602	2.1450	2.5401
H14	4.3250	4.9678	5.1067	3.7056	3.8478	4.8516	3.5556	4.5006	4.5528	5.2933	5.0230	1.0949	1.7542		1.7623	3.2490	2.1424	2.5440
H15	3.4462	4.3360	3.9969	3.1093	2.7226	3.6376	2.0509	4.2380	4.6629	4.7798	4.7932	1.0900	1.7662	1.7623		2.7461	2.1680	3.1025
C16	2.5352	2.7984	3.4802	2.8163	1.5078	2.1286	2.1505	1.5024	2.1587	2.1512	2.1583	2.5457	3.2602	3.2490	2.7461		1.3360	2.0726
C17	3.4459	3.8551	4.3883	3.3425	2.5129	3.2931	2.6769	2.4679	2.5915	3.1798	3.2118	1.4947	2.1450	2.1424	2.1680	1.3360		1.0887
H18	4.3418	4.5662	5.3466	4.2094	3.4762	4.1445	3.7445	2.6186	2.2691	3.3644	3.4126	2.1879	2.5401	2.5440	3.1025	2.0726	1.0887

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	108.980	C1	C5	H7	109.201
C1	C5	C16	113.098	H2	C1	H3	107.588
H2	C1	H4	107.614	H2	C1	C5	111.577
H3	C1	H4	108.099	H3	C1	C5	111.022
H4	C1	C5	110.780	C5	C16	C8	115.262
C5	C16	C17	124.056	H6	C5	H7	106.062
H6	C5	C16	108.637	H7	C5	C16	110.608
C8	C16	C17	120.678	H9	C8	H10	108.166
H9	C8	H11	107.912	H9	C8	C16	111.711
H10	C8	H11	106.581	H10	C8	C16	110.823
H11	C8	C16	111.435	C12	C17	C16	128.048
C12	C17	H18	114.849	H13	C12	H14	106.457
H13	C12	H15	107.868	H13	C12	C17	110.907
H14	C12	H15	107.524	H14	C12	C17	110.701
H15	C12	C17	113.091	C16	C17	H18	117.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.311
2	H	0.118
3	H	0.120
4	H	0.125
5	C	-0.281
6	H	0.127
7	H	0.129
8	C	-0.274
9	H	0.116
10	H	0.127
11	H	0.123
12	C	-0.312
13	H	0.128
14	H	0.129
15	H	0.116
16	C	-0.140
17	C	-0.133
18	H	0.095

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

	x	y	z	Total
	0.120	-0.141	0.041	0.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.628	0.352	0.733
y	0.352	-39.248	-0.621
z	0.733	-0.621	-40.848

Traceless
	x	y	z
x	1.420	0.352	0.733
y	0.352	0.490	-0.621
z	0.733	-0.621	-1.910

Polar
3z²-r²	-3.821
x²-y²	0.620
xy	0.352
xz	0.733
yz	-0.621

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

	x	y	z
x	12.827	0.397	0.568
y	0.397	10.170	-0.170
z	0.568	-0.170	8.104

<r²> (average value of r²) Å²

<r²>	209.028
(<r²>)^1/2	14.458

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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