CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-234.515962
Energy at 298.15K	-234.528176
Nuclear repulsion energy	238.851921

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3028	43.09
2	A	3160	3016	31.67
3	A	3153	3010	2.36
4	A	3148	3005	6.18
5	A	3147	3004	37.82
6	A	3123	2981	5.12
7	A	3109	2967	20.80
8	A	3105	2964	19.28
9	A	3074	2935	20.45
10	A	3073	2933	24.07
11	A	3058	2919	29.78
12	A	3054	2916	20.12
13	A	1768	1688	0.49
14	A	1573	1502	18.76
15	A	1569	1498	10.42
16	A	1566	1495	3.93
17	A	1561	1490	5.23
18	A	1556	1485	7.81
19	A	1550	1480	12.29
20	A	1540	1470	0.61
21	A	1467	1400	5.81
22	A	1463	1396	8.43
23	A	1455	1389	11.57
24	A	1420	1355	2.63
25	A	1370	1308	0.43
26	A	1338	1277	2.13
27	A	1248	1191	1.08
28	A	1164	1111	2.34
29	A	1134	1083	6.44
30	A	1105	1054	1.26
31	A	1100	1050	5.30
32	A	1085	1035	15.08
33	A	1046	999	4.31
34	A	1009	964	0.94
35	A	945	902	7.16
36	A	859	820	18.84
37	A	818	781	3.63
38	A	753	718	1.32
39	A	579	553	4.42
40	A	532	508	3.39
41	A	399	381	0.60
42	A	311	297	0.50
43	A	269	257	1.29
44	A	243	232	1.75
45	A	225	215	0.16
46	A	181	173	1.36
47	A	122	116	0.28
48	A	62	59	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36879.8 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 35205.4 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 mPW1PW91/3-21G

A	B	C
0.13451	0.09265	0.06211

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.589	-1.342	-0.459
H2	2.256	-0.645	-0.976
H3	2.193	-2.166	-0.064
H4	0.882	-1.744	-1.190
C5	0.824	-0.626	0.675
H6	1.541	-0.262	1.421
H7	0.169	-1.344	1.178
C8	0.838	1.808	-0.072
H9	0.231	2.601	-0.519
H10	1.236	2.172	0.885
H11	1.694	1.618	-0.731
C12	-2.197	-0.674	-0.025
H13	-3.069	-0.408	0.586
H14	-2.576	-0.987	-1.007
H15	-1.708	-1.535	0.437
C16	0.030	0.548	0.139
C17	-1.270	0.502	-0.167
H18	-1.731	1.403	-0.571

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0945	1.0952	1.0940	1.5436	2.1690	2.1670	3.2616	4.1705	3.7788	2.9740	3.8689	4.8640	4.2153	3.4215	2.5216	3.4149	4.3091
H2	1.0945		1.7740	1.7728	2.1853	2.5305	3.0795	2.9748	3.8534	3.5271	2.3445	4.5540	5.5546	4.8442	4.3012	2.7608	3.7959	4.5009
H3	1.0952	1.7740		1.7794	2.1885	2.5009	2.5128	4.1986	5.1745	4.5423	3.8739	4.6368	5.5855	5.0016	3.9829	3.4757	4.3729	5.3281
H4	1.0940	1.7728	1.7794		2.1755	3.0748	2.5059	3.7248	4.4446	4.4462	3.4890	3.4619	4.5333	3.5441	3.0655	2.7834	3.2750	4.1371
C5	1.5436	2.1853	2.1885	2.1755		1.0977	1.0942	2.5463	3.4913	2.8361	2.7870	3.1015	3.8998	3.8098	2.7005	1.5146	2.5235	3.4923
H6	2.1690	2.5305	2.5009	3.0748	1.0977		1.7644	2.6474	3.6980	2.5110	2.8613	4.0299	4.6875	4.8345	3.6261	2.1405	3.3187	4.1772
H7	2.1670	3.0795	2.5128	2.5059	1.0942	1.7644		3.4560	4.2945	3.6856	3.8392	2.7377	3.4220	3.5262	2.0272	2.1623	2.6998	3.7700
C8	3.2616	2.9748	4.1986	3.7248	2.5463	2.6474	3.4560		1.0939	1.0977	1.0973	3.9214	4.5395	4.5103	4.2327	1.5119	2.4821	2.6483
H9	4.1705	3.8534	5.1745	4.4446	3.4913	3.6980	4.2945	1.0939		1.7784	1.7756	4.1067	4.6002	4.5815	4.6664	2.1653	2.6043	2.2993
H10	3.7788	3.5271	4.5423	4.4462	2.8361	2.5110	3.6856	1.0977	1.7784		1.7685	4.5511	5.0272	5.2995	4.7545	2.1555	3.1899	3.3928
H11	2.9740	2.3445	3.8739	3.4890	2.7870	2.8613	3.8392	1.0973	1.7756	1.7685		4.5709	5.3407	5.0093	4.7827	2.1612	3.2173	3.4356
C12	3.8689	4.5540	4.6368	3.4619	3.1015	4.0299	2.7377	3.9214	4.1067	4.5511	4.5709		1.0973	1.0978	1.0923	2.5460	1.5042	2.1976
H13	4.8640	5.5546	5.5855	4.5333	3.8998	4.6875	3.4220	4.5395	4.6002	5.0272	5.3407	1.0973		1.7655	1.7733	3.2737	2.1517	2.5314
H14	4.2153	4.8442	5.0016	3.5441	3.8098	4.8345	3.5262	4.5103	4.5815	5.2995	5.0093	1.0978	1.7655		1.7707	3.2344	2.1510	2.5723
H15	3.4215	4.3012	3.9829	3.0655	2.7005	3.6261	2.0272	4.2327	4.6664	4.7545	4.7827	1.0923	1.7733	1.7707		2.7288	2.1690	3.1057
C16	2.5216	2.7608	3.4757	2.7834	1.5146	2.1405	2.1623	1.5119	2.1653	2.1555	2.1612	2.5460	3.2737	3.2344	2.7288		1.3372	2.0828
C17	3.4149	3.7959	4.3729	3.2750	2.5235	3.3187	2.6998	2.4821	2.6043	3.1899	3.2173	1.5042	2.1517	2.1510	2.1690	1.3372		1.0893
H18	4.3091	4.5009	5.3281	4.1371	3.4923	4.1772	3.7700	2.6483	2.2993	3.3928	3.4356	2.1976	2.5314	2.5723	3.1057	2.0828	1.0893

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	109.240	C1	C5	H7	109.290
C1	C5	C16	111.074	H2	C1	H3	108.219
H2	C1	H4	108.207	H2	C1	C5	110.712
H3	C1	H4	108.739	H3	C1	C5	110.923
H4	C1	C5	109.964	C5	C16	C8	114.556
C5	C16	C17	124.351	H6	C5	H7	107.214
H6	C5	C16	108.999	H7	C5	C16	110.930
C8	C16	C17	121.070	H9	C8	H10	108.484
H9	C8	H11	108.257	H9	C8	C16	111.389
H10	C8	H11	107.362	H10	C8	C16	110.374
H11	C8	C16	110.844	C12	C17	C16	127.183
C12	C17	H18	114.910	H13	C12	H14	107.077
H13	C12	H15	108.164	H13	C12	C17	110.626
H14	C12	H15	107.896	H14	C12	C17	110.548
H15	C12	C17	112.335	C16	C17	H18	117.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.614
2	H	0.213
3	H	0.210
4	H	0.221
5	C	-0.497
6	H	0.221
7	H	0.225
8	C	-0.654
9	H	0.217
10	H	0.221
11	H	0.221
12	C	-0.681
13	H	0.224
14	H	0.225
15	H	0.221
16	C	0.026
17	C	-0.199
18	H	0.199

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

	x	y	z	Total
	0.140	-0.133	-0.018	0.194
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.018	0.472	0.776
y	0.472	-38.675	-0.762
z	0.776	-0.762	-40.719

Traceless
	x	y	z
x	1.679	0.472	0.776
y	0.472	0.694	-0.762
z	0.776	-0.762	-2.372

Polar
3z²-r²	-4.745
x²-y²	0.657
xy	0.472
xz	0.776
yz	-0.762

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>	207.990
(<r²>)^1/2	14.422

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

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

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