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	-235.794108
Energy at 298.15K	-235.806204
Nuclear repulsion energy	238.703424

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	3175	3011	58.01
2	A	3160	2997	29.68
3	A	3158	2995	17.59
4	A	3156	2993	8.01
5	A	3153	2990	39.79
6	A	3120	2959	11.58
7	A	3112	2951	19.04
8	A	3110	2949	32.01
9	A	3076	2917	29.05
10	A	3064	2905	24.12
11	A	3060	2902	49.34
12	A	3055	2897	27.00
13	A	1779	1687	0.39
14	A	1545	1465	11.16
15	A	1534	1455	5.88
16	A	1532	1453	2.26
17	A	1530	1451	6.79
18	A	1516	1437	4.18
19	A	1514	1436	7.72
20	A	1508	1430	2.75
21	A	1448	1373	1.58
22	A	1445	1370	3.16
23	A	1437	1363	4.55
24	A	1411	1338	1.48
25	A	1358	1288	4.59
26	A	1317	1249	1.57
27	A	1251	1186	1.48
28	A	1159	1099	4.04
29	A	1118	1060	3.58
30	A	1093	1036	4.01
31	A	1076	1021	0.17
32	A	1068	1013	4.25
33	A	1034	981	7.89
34	A	1024	971	1.19
35	A	942	893	5.83
36	A	850	806	12.70
37	A	802	760	1.91
38	A	759	720	1.02
39	A	572	542	2.60
40	A	526	499	3.02
41	A	396	376	0.43
42	A	307	291	0.32
43	A	270	256	1.17
44	A	242	229	0.96
45	A	221	209	0.08
46	A	175	166	1.04
47	A	130	123	0.23
48	A	49	46	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36666.4 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 34770.8 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
0.13583	0.09125	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	1.678	-1.286	-0.440
H2	2.354	-0.577	-0.928
H3	2.289	-2.091	-0.021
H4	1.034	-1.715	-1.213
C5	0.842	-0.609	0.650
H6	1.515	-0.235	1.434
H7	0.207	-1.359	1.131
C8	0.759	1.832	-0.068
H9	0.118	2.611	-0.488
H10	1.165	2.202	0.883
H11	1.615	1.703	-0.742
C12	-2.194	-0.731	-0.034
H13	-3.047	-0.511	0.620
H14	-2.613	-1.004	-1.010
H15	-1.688	-1.614	0.364
C16	0.013	0.541	0.132
C17	-1.293	0.457	-0.157
H18	-1.778	1.357	-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		1.0942	1.0945	1.0939	1.5319	2.1541	2.1533	3.2718	4.1982	3.7652	3.0047	3.9324	4.9038	4.3381	3.4766	2.5375	3.4560	4.3515
H2	1.0942		1.7662	1.7659	2.1860	2.5292	3.0756	3.0146	3.9191	3.5233	2.4041	4.6373	5.6184	4.9860	4.3685	2.8028	3.8681	4.5786
H3	1.0945	1.7662		1.7717	2.1781	2.4819	2.4900	4.2115	5.2008	4.5291	3.9206	4.6849	5.6020	5.1182	4.0248	3.4838	4.3983	5.3569
H4	1.0939	1.7659	1.7717		2.1755	3.0699	2.5107	3.7373	4.4811	4.4440	3.4987	3.5742	4.6323	3.7211	3.1474	2.8180	3.3535	4.2187
C5	1.5319	2.1860	2.1781	2.1755		1.0980	1.0938	2.5455	3.4912	2.8387	2.8070	3.1143	3.8901	3.8537	2.7378	1.5096	2.5189	3.4834
H6	2.1541	2.5292	2.4819	3.0699	1.0980		1.7506	2.6645	3.7077	2.5233	2.9153	4.0192	4.6420	4.8583	3.6479	2.1341	3.3003	4.1542
H7	2.1533	3.0756	2.4900	2.5107	1.0938	1.7506		3.4528	4.2882	3.6957	3.8551	2.7409	3.4010	3.5583	2.0605	2.1551	2.6841	3.7539
C8	3.2718	3.0146	4.2115	3.7373	2.5455	2.6645	3.4528		1.0931	1.0975	1.0969	3.9103	4.5216	4.5056	4.2486	1.5045	2.4713	2.6229
H9	4.1982	3.9191	5.2008	4.4811	3.4912	3.7077	4.2882	1.0931		1.7724	1.7692	4.0893	4.5814	4.5606	4.6734	2.1635	2.5960	2.2735
H10	3.7652	3.5233	4.5291	4.4440	2.8387	2.5233	3.6957	1.0975	1.7724		1.7575	4.5525	5.0168	5.3040	4.7930	2.1564	3.1882	3.3743
H11	3.0047	2.4041	3.9206	3.4987	2.8070	2.9153	3.8551	1.0969	1.7692	1.7575		4.5750	5.3369	5.0271	4.8098	2.1633	3.2166	3.4161
C12	3.9324	4.6373	4.6849	3.5742	3.1143	4.0192	2.7409	3.9103	4.0893	4.5525	4.5750		1.0968	1.0969	1.0920	2.5523	1.4966	2.1878
H13	4.9038	5.6184	5.6020	4.6323	3.8901	4.6420	3.4010	4.5216	4.5814	5.0168	5.3369	1.0968		1.7569	1.7685	3.2717	2.1487	2.5368
H14	4.3381	4.9860	5.1182	3.7211	3.8537	4.8583	3.5583	4.5056	4.5606	5.3040	5.0271	1.0969	1.7569		1.7649	3.2535	2.1462	2.5485
H15	3.4766	4.3685	4.0248	3.1474	2.7378	3.6479	2.0605	4.2486	4.6734	4.7930	4.8098	1.0920	1.7685	1.7649		2.7552	2.1720	3.1055
C16	2.5375	2.8028	3.4838	2.8180	1.5096	2.1341	2.1551	1.5045	2.1635	2.1564	2.1633	2.5523	3.2717	3.2535	2.7552		1.3394	2.0777
C17	3.4560	3.8681	4.3983	3.3535	2.5189	3.3003	2.6841	2.4713	2.5960	3.1882	3.2166	1.4966	2.1487	2.1462	2.1720	1.3394		1.0902
H18	4.3515	4.5786	5.3569	4.2187	3.4834	4.1542	3.7539	2.6229	2.2735	3.3743	3.4161	2.1878	2.5368	2.5485	3.1055	2.0777	1.0902

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	108.865	C1	C5	H7	109.045
C1	C5	C16	113.085	H2	C1	H3	107.601
H2	C1	H4	107.615	H2	C1	C5	111.605
H3	C1	H4	108.115	H3	C1	C5	110.960
H4	C1	C5	110.786	C5	C16	C8	115.249
C5	C16	C17	124.178	H6	C5	H7	106.016
H6	C5	C16	108.834	H7	C5	C16	110.738
C8	C16	C17	120.569	H9	C8	H10	108.023
H9	C8	H11	107.774	H9	C8	C16	111.823
H10	C8	H11	106.437	H10	C8	C16	110.975
H11	C8	C16	111.570	C12	C17	C16	128.222
C12	C17	H18	114.594	H13	C12	H14	106.421
H13	C12	H15	107.792	H13	C12	C17	110.952
H14	C12	H15	107.470	H14	C12	C17	110.746
H15	C12	C17	113.157	C16	C17	H18	117.183

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.513
2	H	0.171
3	H	0.170
4	H	0.177
5	C	-0.387
6	H	0.167
7	H	0.172
8	C	-0.580
9	H	0.177
10	H	0.176
11	H	0.176
12	C	-0.563
13	H	0.180
14	H	0.180
15	H	0.177
16	C	0.165
17	C	-0.189
18	H	0.146

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

	x	y	z	Total
	0.115	-0.126	0.027	0.173
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.096	0.345	0.688
y	0.345	-38.695	-0.559
z	0.688	-0.559	-40.213

Traceless
	x	y	z
x	1.358	0.345	0.688
y	0.345	0.459	-0.559
z	0.688	-0.559	-1.818

Polar
3z²-r²	-3.635
x²-y²	0.600
xy	0.345
xz	0.688
yz	-0.559

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>	209.533
(<r²>)^1/2	14.475

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)