CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-234.503593
Energy at 298.15K	-234.515710
HF Energy	-234.503593
Nuclear repulsion energy	236.980626

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3023	39.47
2	A	3177	3011	15.00
3	A	3168	3002	23.90
4	A	3165	3000	6.18
5	A	3160	2995	31.55
6	A	3130	2967	13.28
7	A	3127	2964	12.80
8	A	3123	2960	15.57
9	A	3086	2925	20.08
10	A	3081	2920	24.35
11	A	3076	2915	13.28
12	A	3073	2912	29.97
13	A	1785	1692	1.14
14	A	1580	1498	3.33
15	A	1579	1496	19.55
16	A	1574	1492	8.59
17	A	1565	1483	24.28
18	A	1562	1480	2.27
19	A	1555	1474	7.48
20	A	1546	1466	1.19
21	A	1485	1408	10.68
22	A	1467	1391	9.50
23	A	1463	1387	8.45
24	A	1444	1369	0.95
25	A	1387	1315	1.23
26	A	1330	1261	0.22
27	A	1260	1194	2.15
28	A	1175	1114	2.99
29	A	1137	1078	17.32
30	A	1123	1064	1.69
31	A	1113	1055	0.28
32	A	1086	1029	1.88
33	A	1030	976	5.03
34	A	1015	962	9.48
35	A	945	896	1.65
36	A	893	846	21.48
37	A	823	780	2.89
38	A	762	722	2.23
39	A	572	542	6.22
40	A	507	481	4.18
41	A	413	391	0.68
42	A	331	314	0.07
43	A	323	306	0.62
44	A	251	238	0.10
45	A	196	186	1.41
46	A	130	123	0.03
47	A	100	94	1.25
48	A	47	45	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37053.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 35119.7 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 wB97X-D/3-21G*

A	B	C
0.20484	0.06786	0.05769

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.519	-0.331	0.256
H2	-2.826	-0.822	1.189
H3	-3.215	-0.658	-0.527
H4	-2.643	0.747	0.389
C5	-0.089	1.590	-0.062
H6	-1.102	1.972	0.081
H7	0.339	2.082	-0.946
H8	0.511	1.894	0.804
C9	2.328	-0.327	0.564
H10	1.950	-0.814	1.469
H11	2.512	0.728	0.792
C12	1.311	-0.482	-0.586
H13	1.700	0.025	-1.480
H14	1.209	-1.544	-0.835
C15	-1.108	-0.714	-0.098
H16	-0.952	-1.781	-0.254
C17	-0.051	0.090	-0.237
H18	3.286	-0.786	0.297

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0975	1.0974	1.0925	3.1142	2.7095	3.9287	3.7988	4.8571	4.6562	5.1688	3.9251	4.5764	4.0703	1.5052	2.1958	2.5517	5.8234
H2	1.0975		1.7665	1.7702	3.8569	3.4648	4.7963	4.3196	5.2152	4.7843	5.5721	4.5145	5.3219	4.5716	2.1492	2.5520	3.2501	6.1768
H3	1.0974	1.7665		1.7718	3.8784	3.4280	4.5069	4.7080	5.6588	5.5394	6.0374	4.5301	5.0527	4.5227	2.1511	2.5413	3.2635	6.5542
H4	1.0925	1.7702	1.7718		2.7274	1.9928	3.5295	3.3817	5.0886	4.9697	5.1702	4.2540	4.7828	4.6463	2.1746	3.1086	2.7460	6.1246
C5	3.1142	3.8569	3.8784	2.7274		1.0918	1.0977	1.0969	3.1479	3.5045	2.8697	2.5549	2.7673	3.4795	2.5198	3.4850	1.5109	4.1429
H6	2.7095	3.4648	3.4280	1.9928	1.0918		1.7729	1.7690	4.1569	4.3586	3.8868	3.5054	3.7517	4.3062	2.6920	3.7707	2.1785	5.1867
H7	3.9287	4.7963	4.5069	3.5295	1.0977	1.7729		1.7684	3.4692	4.0998	3.0935	2.7650	2.5228	3.7304	3.2601	4.1308	2.1496	4.2952
H8	3.7988	4.3196	4.7080	3.3817	1.0969	1.7690	1.7684		2.8794	3.1373	2.3155	2.8662	3.1815	3.8721	3.1993	4.0941	2.1575	3.8906
C9	4.8571	5.2152	5.6588	5.0886	3.1479	4.1569	3.4692	2.8794		1.0949	1.0947	1.5423	2.1672	2.1653	3.5202	3.6793	2.5451	1.0952
H10	4.6562	4.7843	5.5394	4.9697	3.5045	4.3586	4.0998	3.1373	1.0949		1.7749	2.1770	3.0763	2.5277	3.4374	3.5104	2.7811	1.7775
H11	5.1688	5.5721	6.0374	5.1702	2.8697	3.8868	3.0935	2.3155	1.0947	1.7749		2.1909	2.5125	3.0826	3.9962	4.4022	2.8345	1.7706
C12	3.9251	4.5145	4.5301	4.2540	2.5549	3.5054	2.7650	2.8662	1.5423	2.1770	2.1909		1.0992	1.0960	2.4786	2.6304	1.5183	2.1842
H13	4.5764	5.3219	5.0527	4.7828	2.7673	3.7517	2.5228	3.1815	2.1672	3.0763	2.5125	1.0992		1.7666	3.2155	3.4346	2.1484	2.5163
H14	4.0703	4.5716	4.5227	4.6463	3.4795	4.3062	3.7304	3.8721	2.1653	2.5277	3.0826	1.0960	1.7666		2.5692	2.2502	2.1488	2.4836
C15	1.5052	2.1492	2.1511	2.1746	2.5198	2.6920	3.2601	3.1993	3.5202	3.4374	3.9962	2.4786	3.2155	2.5692		1.0893	1.3348	4.4121
H16	2.1958	2.5520	2.5413	3.1086	3.4850	3.7707	4.1308	4.0941	3.6793	3.5104	4.4022	2.6304	3.4346	2.2502	1.0893		2.0762	4.3877
C17	2.5517	3.2501	3.2635	2.7460	1.5109	2.1785	2.1496	2.1575	2.5451	2.7811	2.8345	1.5183	2.1484	2.1488	1.3348	2.0762		3.4916
H18	5.8234	6.1768	6.5542	6.1246	4.1429	5.1867	4.2952	3.8906	1.0952	1.7775	1.7706	2.1842	2.5163	2.4836	4.4121	4.3877	3.4916

picture of (E)-3-methylpent-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	H16	114.686	C1	C15	C17	127.823
H2	C1	H3	107.184	H2	C1	H4	107.860
H2	C1	C15	110.355	H3	C1	H4	108.014
H3	C1	C15	110.512	H4	C1	C15	112.712
C5	C17	C12	115.006	C5	C17	C15	124.505
H6	C5	H7	108.138	H6	C5	H8	107.850
H6	C5	C17	112.665	H7	C5	H8	107.374
H7	C5	C17	109.976	H8	C5	C17	110.654
C9	C12	H13	109.103	C9	C12	H14	109.140
C9	C12	C17	112.517	H10	C9	H11	108.310
H10	C9	C12	110.124	H10	C9	H18	108.503
H11	C9	C12	111.236	H11	C9	H18	107.906
C12	C9	H18	110.669	C12	C17	C15	120.488
H13	C12	H14	107.171	H13	C12	C17	109.273
H14	C12	C17	109.492	H16	C15	C17	117.491

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.663
2	H	0.220
3	H	0.218
4	H	0.214
5	C	-0.653
6	H	0.217
7	H	0.214
8	H	0.222
9	C	-0.603
10	H	0.214
11	H	0.205
12	C	-0.460
13	H	0.211
14	H	0.212
15	C	-0.198
16	H	0.195
17	C	0.028
18	H	0.207

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

	x	y	z	Total
	0.065	0.164	0.102	0.203
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.163	0.268	-0.768
y	0.268	-38.117	0.160
z	-0.768	0.160	-40.917

Traceless
	x	y	z
x	1.354	0.268	-0.768
y	0.268	1.423	0.160
z	-0.768	0.160	-2.777

Polar
3z²-r²	-5.554
x²-y²	-0.046
xy	0.268
xz	-0.768
yz	0.160

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

	x	y	z
x	11.292	1.063	-0.472
y	1.063	8.888	0.006
z	-0.472	0.006	6.725

<r²> (average value of r²) Å²

<r²>	221.277
(<r²>)^1/2	14.875

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

using model chemistry: wB97X-D/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 ((E)-3-methylpent-2-ene)

using model chemistry: wB97X-D/3-21G*

States and conformations

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