CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-234.263897
Energy at 298.15K	-234.276424
Nuclear repulsion energy	239.508569

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	2978	62.91
2	A	3252	2960	13.18
3	A	3232	2943	37.39
4	A	3228	2939	55.73
5	A	3215	2927	53.95
6	A	3206	2919	6.61
7	A	3187	2901	29.55
8	A	3184	2899	41.61
9	A	3161	2877	33.49
10	A	3155	2872	38.63
11	A	3150	2868	58.11
12	A	3147	2865	27.48
13	A	1876	1708	2.07
14	A	1638	1491	6.35
15	A	1616	1471	1.88
16	A	1615	1470	7.43
17	A	1614	1469	6.01
18	A	1603	1460	5.39
19	A	1601	1458	3.10
20	A	1598	1455	3.51
21	A	1543	1405	0.95
22	A	1537	1400	2.25
23	A	1531	1393	2.97
24	A	1508	1373	1.26
25	A	1458	1328	6.41
26	A	1402	1277	0.79
27	A	1324	1206	1.86
28	A	1226	1116	2.65
29	A	1198	1090	3.08
30	A	1167	1062	5.86
31	A	1151	1048	0.89
32	A	1139	1037	3.48
33	A	1095	997	3.95
34	A	1058	963	1.39
35	A	984	896	4.55
36	A	922	839	15.00
37	A	852	775	1.04
38	A	784	714	0.60
39	A	618	563	3.99
40	A	557	507	2.00
41	A	422	384	0.40
42	A	329	299	0.24
43	A	292	266	1.37
44	A	256	233	1.44
45	A	228	208	0.03
46	A	190	173	0.83
47	A	129	117	0.23
48	A	61	55	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38253.9 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 34826.4 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 HF/aug-cc-pVTZ

A	B	C
0.13374	0.09306	0.06172

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.645	-1.318	-0.439
H2	2.288	-0.640	-0.988
H3	2.270	-2.091	-0.008
H4	0.973	-1.784	-1.150
C5	0.858	-0.588	0.654
H6	1.558	-0.186	1.381
H7	0.248	-1.303	1.187
C8	0.749	1.850	-0.079
H9	0.109	2.610	-0.506
H10	1.136	2.222	0.865
H11	1.600	1.719	-0.739
C12	-2.175	-0.741	-0.026
H13	-2.991	-0.534	0.660
H14	-2.624	-0.979	-0.985
H15	-1.662	-1.625	0.324
C16	0.011	0.550	0.125
C17	-1.277	0.456	-0.154
H18	-1.768	1.338	-0.530

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0835	1.0842	1.0835	1.5318	2.1449	2.1439	3.3114	4.2179	3.8063	3.0521	3.8854	4.8283	4.3168	3.4071	2.5446	3.4297	4.3254
H2	1.0835		1.7504	1.7503	2.1779	2.5201	3.0550	3.0655	3.9433	3.5991	2.4706	4.5675	5.5318	4.9241	4.2769	2.8003	3.8222	4.5364
H3	1.0842	1.7504		1.7551	2.1665	2.4630	2.4783	4.2252	5.1983	4.5446	3.9374	4.6462	5.5276	5.1134	3.9736	3.4781	4.3696	5.3238
H4	1.0835	1.7503	1.7551		2.1680	3.0499	2.4944	3.7953	4.5247	4.4874	3.5828	3.5026	4.5342	3.6903	3.0236	2.8287	3.3279	4.2012
C5	1.5318	2.1779	2.1665	2.1680		1.0859	1.0809	2.5478	3.4832	2.8312	2.7954	3.1126	3.8497	3.8685	2.7448	1.5136	2.5102	3.4654
H6	2.1449	2.5201	2.4630	3.0499	1.0859		1.7321	2.6331	3.6715	2.4990	2.8513	4.0278	4.6187	4.8697	3.6812	2.1238	3.2871	4.1277
H7	2.1439	3.0550	2.4783	2.4944	1.0809	1.7321		3.4343	4.2657	3.6493	3.8307	2.7672	3.3701	3.6153	2.1201	2.1486	2.6864	3.7401
C8	3.3114	3.0655	4.2252	3.7953	2.5478	2.6331	3.4343		1.0815	1.0860	1.0853	3.9075	4.4965	4.4942	4.2479	1.5084	2.4603	2.6074
H9	4.2179	3.9433	5.1983	4.5247	3.4832	3.6715	4.2657	1.0815		1.7561	1.7530	4.0841	4.5668	4.5362	4.6642	2.1567	2.5854	2.2669
H10	3.8063	3.5991	4.5446	4.4874	2.8312	2.4990	3.6493	1.0860	1.7561		1.7440	4.5320	4.9670	5.2729	4.7870	2.1463	3.1590	3.3404
H11	3.0521	2.4706	3.9374	3.5828	2.7954	2.8513	3.8307	1.0853	1.7530	1.7440		4.5630	5.3027	5.0184	4.7909	2.1540	3.1965	3.3961
C12	3.8854	4.5675	4.6462	3.5026	3.1126	4.0278	2.7672	3.9075	4.0841	4.5320	4.5630		1.0857	1.0855	1.0798	2.5441	1.5024	2.1787
H13	4.8283	5.5318	5.5276	4.5342	3.8497	4.6187	3.3701	4.4965	4.5668	4.9670	5.3027	1.0857		1.7435	1.7520	3.2368	2.1405	2.5340
H14	4.3168	4.9241	5.1134	3.6903	3.8685	4.8697	3.6153	4.4942	4.5362	5.2729	5.0184	1.0855	1.7435		1.7482	3.2428	2.1362	2.5119
H15	3.4071	4.2769	3.9736	3.0236	2.7448	3.6812	2.1201	4.2479	4.6642	4.7870	4.7909	1.0798	1.7520	1.7482		2.7509	2.1690	3.0855
C16	2.5446	2.8003	3.4781	2.8287	1.5136	2.1238	2.1486	1.5084	2.1567	2.1463	2.1540	2.5441	3.2368	3.2428	2.7509		1.3217	2.0536
C17	3.4297	3.8222	4.3696	3.3279	2.5102	3.2871	2.6864	2.4603	2.5854	3.1590	3.1965	1.5024	2.1405	2.1362	2.1690	1.3217		1.0777
H18	4.3254	4.5364	5.3238	4.2012	3.4654	4.1277	3.7401	2.6074	2.2669	3.3404	3.3961	2.1787	2.5340	2.5119	3.0855	2.0536	1.0777

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	108.855	C1	C5	H7	109.067
C1	C5	C16	113.345	H2	C1	H3	107.709
H2	C1	H4	107.751	H2	C1	C5	111.624
H3	C1	H4	108.127	H3	C1	C5	110.658
H4	C1	C5	110.826	C5	C16	C8	114.933
C5	C16	C17	124.448	H6	C5	H7	106.146
H6	C5	C16	108.452	H7	C5	C16	110.707
C8	C16	C17	120.618	H9	C8	H10	108.232
H9	C8	H11	108.004	H9	C8	C16	111.704
H10	C8	H11	106.880	H10	C8	C16	110.586
H11	C8	C16	111.250	C12	C17	C16	128.434
C12	C17	H18	114.215	H13	C12	H14	106.841
H13	C12	H15	108.006	H13	C12	C17	110.568
H14	C12	H15	107.677	H14	C12	C17	110.229
H15	C12	C17	113.267	C16	C17	H18	117.350

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.974
2	H	0.290
3	H	0.257
4	H	0.292
5	C	-0.462
6	H	0.292
7	H	0.162
8	C	-1.067
9	H	0.235
10	H	0.270
11	H	0.288
12	C	-0.774
13	H	0.261
14	H	0.242
15	H	0.357
16	C	1.101
17	C	-0.800
18	H	0.029

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

	x	y	z	Total
	0.162	-0.156	0.075	0.237
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.305	0.262	0.742
y	0.262	-39.927	-0.658
z	0.742	-0.658	-41.300

Traceless
	x	y	z
x	1.309	0.262	0.742
y	0.262	0.375	-0.658
z	0.742	-0.658	-1.684

Polar
3z²-r²	-3.369
x²-y²	0.622
xy	0.262
xz	0.742
yz	-0.658

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

	x	y	z
x	13.029	0.344	0.406
y	0.344	10.515	-0.046
z	0.406	-0.046	8.871

<r²> (average value of r²) Å²

<r²>	209.118
(<r²>)^1/2	14.461

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

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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