CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-235.505974
Energy at 298.15K	-235.517881
Nuclear repulsion energy	236.965742

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3023	56.99
2	A	3065	3015	41.72
3	A	3061	3011	7.58
4	A	3059	3009	41.60
5	A	3055	3005	2.95
6	A	3022	2972	13.24
7	A	3012	2962	18.19
8	A	3010	2960	32.96
9	A	2985	2936	28.79
10	A	2966	2917	15.90
11	A	2963	2914	66.35
12	A	2959	2910	21.65
13	A	1703	1675	0.24
14	A	1493	1468	9.98
15	A	1482	1458	5.44
16	A	1480	1456	3.84
17	A	1478	1453	3.76
18	A	1463	1439	4.50
19	A	1462	1437	7.20
20	A	1455	1431	1.66
21	A	1393	1370	1.57
22	A	1391	1368	2.35
23	A	1382	1359	3.57
24	A	1357	1335	2.07
25	A	1307	1285	5.20
26	A	1273	1252	2.11
27	A	1208	1188	1.69
28	A	1121	1102	4.94
29	A	1078	1060	2.63
30	A	1056	1039	5.73
31	A	1036	1019	1.13
32	A	1025	1008	3.05
33	A	998	981	8.16
34	A	991	974	0.83
35	A	910	895	6.17
36	A	813	800	11.07
37	A	776	763	2.26
38	A	735	723	1.08
39	A	549	540	2.53
40	A	513	505	3.09
41	A	387	381	0.43
42	A	299	294	0.31
43	A	262	258	1.06
44	A	239	235	0.88
45	A	212	209	0.06
46	A	171	168	1.24
47	A	131	129	0.27
48	A	46	46	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35451.6 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34866.6 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 PBEPBEultrafine/6-31G*

A	B	C
0.13609	0.08878	0.06030

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.732	-1.259	-0.439
H2	2.420	-0.520	-0.886
H3	2.346	-2.073	-0.017
H4	1.118	-1.679	-1.253
C5	0.841	-0.621	0.646
H6	1.488	-0.258	1.470
H7	0.198	-1.403	1.086
C8	0.751	1.837	-0.059
H9	0.098	2.628	-0.464
H10	1.174	2.199	0.898
H11	1.607	1.720	-0.751
C12	-2.218	-0.743	-0.041
H13	-3.085	-0.522	0.611
H14	-2.637	-1.019	-1.028
H15	-1.712	-1.634	0.364
C16	0.005	0.536	0.133
C17	-1.313	0.451	-0.157
H18	-1.802	1.362	-0.532

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.1037	1.1038	1.1034	1.5419	2.1684	2.1677	3.2694	4.2163	3.7485	2.9980	4.0036	4.9847	4.4146	3.5564	2.5550	3.5031	4.4008
H2	1.1037		1.7811	1.7809	2.2024	2.5468	3.0991	3.0040	3.9343	3.4822	2.3872	4.7195	5.7045	5.0827	4.4582	2.8252	3.9248	4.6358
H3	1.1038	1.7811		1.7868	2.1941	2.4984	2.5063	4.2233	5.2304	4.5235	3.9341	4.7544	5.6831	5.1923	4.0999	3.5085	4.4472	5.4106
H4	1.1034	1.7809	1.7868		2.1916	3.0933	2.5286	3.7307	4.4955	4.4345	3.4705	3.6708	4.7409	3.8185	3.2598	2.8395	3.4122	4.2769
C5	1.5419	2.2024	2.1941	2.1916		1.1081	1.1037	2.5592	3.5135	2.8510	2.8327	3.1377	3.9273	3.8798	2.7612	1.5169	2.5364	3.5082
H6	2.1684	2.5468	2.4984	3.0933	1.1081		1.7670	2.6965	3.7419	2.5423	2.9769	4.0311	4.6601	4.8810	3.6545	2.1482	3.3152	4.1777
H7	2.1677	3.0991	2.5063	2.5286	1.1037	1.7670		3.4808	4.3202	3.7369	3.8882	2.7462	3.4318	3.5563	2.0549	2.1692	2.6951	3.7767
C8	3.2694	3.0040	4.2233	3.7307	2.5592	2.6965	3.4808		1.1026	1.1074	1.1068	3.9333	4.5529	4.5352	4.2772	1.5118	2.4877	2.6391
H9	4.2163	3.9343	5.2304	4.4955	3.5135	3.7419	4.3202	1.1026		1.7879	1.7840	4.1120	4.6058	4.5933	4.7042	2.1777	2.6125	2.2841
H10	3.7485	3.4822	4.5235	4.4345	2.8510	2.5423	3.7369	1.1074	1.7879		1.7706	4.5873	5.0624	5.3464	4.8280	2.1718	3.2175	3.4060
H11	2.9980	2.3872	3.9341	3.4705	2.8327	2.9769	3.8882	1.1068	1.7840	1.7706		4.6048	5.3758	5.0584	4.8490	2.1794	3.2386	3.4346
C12	4.0036	4.7195	4.7544	3.6708	3.1377	4.0311	2.7462	3.9333	4.1120	4.5873	4.6048		1.1067	1.1069	1.1018	2.5709	1.5029	2.2015
H13	4.9847	5.7045	5.6831	4.7409	3.9273	4.6601	3.4318	4.5529	4.6058	5.0624	5.3758	1.1067		1.7700	1.7837	3.3013	2.1629	2.5503
H14	4.4146	5.0827	5.1923	3.8185	3.8798	4.8810	3.5563	4.5352	4.5933	5.3464	5.0584	1.1069	1.7700		1.7800	3.2779	2.1613	2.5717
H15	3.5564	4.4582	4.0999	3.2598	2.7612	3.6545	2.0549	4.2772	4.7042	4.8280	4.8490	1.1018	1.7837	1.7800		2.7772	2.1859	3.1287
C16	2.5550	2.8252	3.5085	2.8395	1.5169	2.1482	2.1692	1.5118	2.1777	2.1718	2.1794	2.5709	3.3013	3.2779	2.7772		1.3522	2.0955
C17	3.5031	3.9248	4.4472	3.4122	2.5364	3.3152	2.6951	2.4877	2.6125	3.2175	3.2386	1.5029	2.1629	2.1613	2.1859	1.3522		1.1002
H18	4.4008	4.6358	5.4106	4.2769	3.5082	4.1777	3.7767	2.6391	2.2841	3.4060	3.4346	2.2015	2.5503	2.5717	3.1287	2.0955	1.1002

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	108.719	C1	C5	H7	108.918
C1	C5	C16	113.292	H2	C1	H3	107.574
H2	C1	H4	107.588	H2	C1	C5	111.640
H3	C1	H4	108.105	H3	C1	C5	110.970
H4	C1	C5	110.802	C5	C16	C8	115.342
C5	C16	C17	124.161	H6	C5	H7	106.050
H6	C5	C16	108.844	H7	C5	C16	110.744
C8	C16	C17	120.494	H9	C8	H10	107.997
H9	C8	H11	107.698	H9	C8	C16	111.861
H10	C8	H11	106.192	H10	C8	C16	111.093
H11	C8	C16	111.737	C12	C17	C16	128.362
C12	C17	H18	114.611	H13	C12	H14	106.188
H13	C12	H15	107.743	H13	C12	C17	111.049
H14	C12	H15	107.400	H14	C12	C17	110.908
H15	C12	C17	113.221	C16	C17	H18	117.027

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.479
2	H	0.159
3	H	0.156
4	H	0.164
5	C	-0.361
6	H	0.150
7	H	0.154
8	C	-0.558
9	H	0.163
10	H	0.163
11	H	0.165
12	C	-0.533
13	H	0.167
14	H	0.168
15	H	0.164
16	C	0.203
17	C	-0.164
18	H	0.120

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

	x	y	z	Total
	0.108	-0.136	0.024	0.175
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.291	0.389	0.655
y	0.389	-38.914	-0.487
z	0.655	-0.487	-40.385

Traceless
	x	y	z
x	1.359	0.389	0.655
y	0.389	0.424	-0.487
z	0.655	-0.487	-1.782

Polar
3z²-r²	-3.565
x²-y²	0.624
xy	0.389
xz	0.655
yz	-0.487

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

	x	y	z
x	12.504	0.420	0.667
y	0.420	9.781	-0.231
z	0.667	-0.231	7.489

<r²> (average value of r²) Å²

<r²>	212.801
(<r²>)^1/2	14.588

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

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

States and conformations

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