CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-234.209608
Energy at 298.15K	-234.222102
Nuclear repulsion energy	239.197170

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	2973	65.36
2	A	3264	2956	9.49
3	A	3247	2940	39.76
4	A	3243	2936	50.46
5	A	3233	2928	53.88
6	A	3220	2916	2.56
7	A	3201	2899	21.67
8	A	3201	2898	55.33
9	A	3171	2871	28.96
10	A	3165	2866	37.37
11	A	3158	2860	49.44
12	A	3154	2856	31.74
13	A	1897	1718	0.79
14	A	1637	1482	5.29
15	A	1617	1465	1.55
16	A	1617	1464	5.07
17	A	1615	1462	4.56
18	A	1604	1452	3.29
19	A	1602	1451	2.74
20	A	1599	1448	3.20
21	A	1544	1398	0.79
22	A	1538	1393	2.01
23	A	1531	1387	1.84
24	A	1506	1364	1.31
25	A	1456	1319	7.33
26	A	1401	1268	0.75
27	A	1322	1197	2.06
28	A	1226	1110	2.41
29	A	1195	1082	2.94
30	A	1166	1056	4.06
31	A	1149	1041	0.99
32	A	1138	1031	3.59
33	A	1094	990	3.95
34	A	1059	959	1.09
35	A	984	891	4.06
36	A	925	837	10.25
37	A	849	768	0.98
38	A	784	710	0.58
39	A	617	558	2.27
40	A	556	504	2.20
41	A	421	381	0.33
42	A	329	298	0.23
43	A	290	263	1.01
44	A	256	231	0.87
45	A	229	207	0.03
46	A	188	171	0.55
47	A	133	120	0.12
48	A	61	55	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38335.7 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 34713.0 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 HF/6-31G(2df,p)

A	B	C
0.13307	0.09305	0.06163

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-1.326	-0.441
H2	2.284	-0.653	-0.996
H3	2.261	-2.106	-0.013
H4	0.956	-1.788	-1.149
C5	0.862	-0.587	0.657
H6	1.570	-0.185	1.378
H7	0.252	-1.300	1.200
C8	0.753	1.852	-0.081
H9	0.112	2.614	-0.512
H10	1.140	2.229	0.864
H11	1.607	1.721	-0.740
C12	-2.177	-0.739	-0.024
H13	-2.998	-0.527	0.659
H14	-2.623	-0.981	-0.986
H15	-1.665	-1.623	0.333
C16	0.013	0.552	0.126
C17	-1.275	0.458	-0.154
H18	-1.768	1.341	-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		1.0857	1.0862	1.0856	1.5342	2.1488	2.1477	3.3191	4.2251	3.8201	3.0617	3.8816	4.8299	4.3089	3.4049	2.5468	3.4271	4.3259
H2	1.0857		1.7540	1.7535	2.1815	2.5227	3.0606	3.0756	3.9523	3.6159	2.4814	4.5662	5.5357	4.9180	4.2780	2.8048	3.8218	4.5390
H3	1.0862	1.7540		1.7588	2.1709	2.4702	2.4813	4.2364	5.2092	4.5628	3.9494	4.6436	5.5310	5.1054	3.9707	3.4833	4.3695	5.3269
H4	1.0856	1.7535	1.7588		2.1714	3.0556	2.5007	3.7999	4.5273	4.4977	3.5925	3.4907	4.5266	3.6730	3.0159	2.8271	3.3186	4.1939
C5	1.5342	2.1815	2.1709	2.1714		1.0881	1.0835	2.5511	3.4888	2.8378	2.7991	3.1178	3.8597	3.8730	2.7504	1.5161	2.5130	3.4710
H6	2.1488	2.5227	2.4702	3.0556	1.0881		1.7357	2.6360	3.6781	2.5058	2.8497	4.0393	4.6370	4.8796	3.6921	2.1295	3.2950	4.1383
H7	2.1477	3.0606	2.4813	2.5007	1.0835	1.7357		3.4389	4.2733	3.6545	3.8371	2.7771	3.3836	3.6258	2.1290	2.1532	2.6931	3.7488
C8	3.3191	3.0756	4.2364	3.7999	2.5511	2.6360	3.4389		1.0838	1.0883	1.0877	3.9115	4.5026	4.4994	4.2541	1.5107	2.4620	2.6114
H9	4.2251	3.9523	5.2092	4.5273	3.4888	3.6781	4.2733	1.0838		1.7593	1.7564	4.0885	4.5723	4.5420	4.6714	2.1607	2.5884	2.2707
H10	3.8201	3.6159	4.5628	4.4977	2.8378	2.5058	3.6545	1.0883	1.7593		1.7464	4.5388	4.9761	5.2812	4.7953	2.1515	3.1634	3.3464
H11	3.0617	2.4814	3.9494	3.5925	2.7991	2.8497	3.8371	1.0877	1.7564	1.7464		4.5699	5.3120	5.0259	4.8004	2.1588	3.2011	3.4030
C12	3.8816	4.5662	4.6436	3.4907	3.1178	4.0393	2.7771	3.9115	4.0885	4.5388	4.5699		1.0880	1.0878	1.0822	2.5463	1.5040	2.1794
H13	4.8299	5.5357	5.5310	4.5266	3.8597	4.6370	3.3836	4.5026	4.5723	4.9761	5.3120	1.0880		1.7464	1.7555	3.2421	2.1444	2.5342
H14	4.3089	4.9180	5.1054	3.6730	3.8730	4.8796	3.6258	4.4994	4.5420	5.2812	5.0259	1.0878	1.7464		1.7517	3.2461	2.1401	2.5151
H15	3.4049	4.2780	3.9707	3.0159	2.7504	3.6921	2.1290	4.2541	4.6714	4.7953	4.8004	1.0822	1.7555	1.7517		2.7548	2.1724	3.0892
C16	2.5468	2.8048	3.4833	2.8271	1.5161	2.1295	2.1532	1.5107	2.1607	2.1515	2.1588	2.5463	3.2421	3.2461	2.7548		1.3215	2.0565
C17	3.4271	3.8218	4.3695	3.3186	2.5130	3.2950	2.6931	2.4620	2.5884	3.1634	3.2011	1.5040	2.1444	2.1401	2.1724	1.3215		1.0798
H18	4.3259	4.5390	5.3269	4.1939	3.4710	4.1383	3.7488	2.6114	2.2707	3.3464	3.4030	2.1794	2.5342	2.5151	3.0892	2.0565	1.0798

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	108.862	C1	C5	H7	109.046
C1	C5	C16	113.213	H2	C1	H3	107.719
H2	C1	H4	107.721	H2	C1	C5	111.594
H3	C1	H4	108.154	H3	C1	C5	110.717
H4	C1	C5	110.791	C5	C16	C8	114.885
C5	C16	C17	124.508	H6	C5	H7	106.119
H6	C5	C16	108.596	H7	C5	C16	110.743
C8	C16	C17	120.606	H9	C8	H10	108.181
H9	C8	H11	107.968	H9	C8	C16	111.717
H10	C8	H11	106.753	H10	C8	C16	110.699
H11	C8	C16	111.326	C12	C17	C16	128.510
C12	C17	H18	114.011	H13	C12	H14	106.771
H13	C12	H15	107.977	H13	C12	C17	110.622
H14	C12	H15	107.650	H14	C12	C17	110.288
H15	C12	C17	113.272	C16	C17	H18	117.478

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.407
2	H	0.133
3	H	0.131
4	H	0.136
5	C	-0.273
6	H	0.124
7	H	0.130
8	C	-0.449
9	H	0.137
10	H	0.135
11	H	0.135
12	C	-0.443
13	H	0.138
14	H	0.138
15	H	0.138
16	C	0.146
17	C	-0.167
18	H	0.117

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

	x	y	z	Total
	0.128	-0.106	0.057	0.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.943	0.215	0.679
y	0.215	-39.524	-0.594
z	0.679	-0.594	-40.714

Traceless
	x	y	z
x	1.176	0.215	0.679
y	0.215	0.304	-0.594
z	0.679	-0.594	-1.481

Polar
3z²-r²	-2.961
x²-y²	0.581
xy	0.215
xz	0.679
yz	-0.594

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

	x	y	z
x	11.868	0.364	0.568
y	0.364	9.239	-0.160
z	0.568	-0.160	7.475

<r²> (average value of r²) Å²

<r²>	209.202
(<r²>)^1/2	14.464

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

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

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