CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-234.204525
Energy at 298.15K	-234.216925
Nuclear repulsion energy	237.066747

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	2997	68.88
2	A	3282	2988	14.81
3	A	3260	2969	14.90
4	A	3241	2951	64.02
5	A	3230	2941	62.76
6	A	3213	2926	22.26
7	A	3208	2921	20.55
8	A	3202	2916	31.61
9	A	3167	2884	40.14
10	A	3163	2880	21.28
11	A	3158	2876	68.54
12	A	3149	2868	37.50
13	A	1882	1714	3.18
14	A	1605	1462	3.29
15	A	1600	1457	9.56
16	A	1597	1455	3.89
17	A	1589	1447	4.33
18	A	1586	1444	8.11
19	A	1579	1438	5.77
20	A	1576	1435	0.56
21	A	1535	1398	1.71
22	A	1525	1389	1.94
23	A	1514	1378	1.83
24	A	1478	1346	0.86
25	A	1467	1336	8.70
26	A	1379	1256	0.13
27	A	1325	1206	3.04
28	A	1223	1114	4.97
29	A	1181	1076	6.73
30	A	1163	1059	0.28
31	A	1150	1048	4.78
32	A	1118	1018	2.23
33	A	1084	987	1.95
34	A	1054	960	6.04
35	A	988	899	1.45
36	A	923	841	12.92
37	A	838	763	1.17
38	A	795	724	1.28
39	A	594	541	5.31
40	A	525	479	3.15
41	A	432	394	0.34
42	A	340	310	0.68
43	A	327	298	0.24
44	A	256	233	0.22
45	A	200	182	1.27
46	A	123	112	0.65
47	A	119	108	0.06
48	A	72	66	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38153.1 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 34742.2 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-pVDZ

A	B	C
0.20947	0.06709	0.05684

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.538	-0.323	0.250
H2	-2.868	-0.857	1.144
H3	-3.212	-0.611	-0.560
H4	-2.668	0.740	0.434
C5	-0.078	1.591	-0.071
H6	-1.084	1.997	-0.054
H7	0.457	2.058	-0.901
H8	0.424	1.900	0.847
C9	2.358	-0.312	0.535
H10	2.026	-0.741	1.482
H11	2.579	0.742	0.701
C12	1.298	-0.511	-0.555
H13	1.663	-0.064	-1.485
H14	1.181	-1.578	-0.744
C15	-1.120	-0.701	-0.085
H16	-0.968	-1.766	-0.228
C17	-0.056	0.086	-0.222
H18	3.290	-0.802	0.250

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0924	1.0927	1.0865	3.1333	2.7550	3.9954	3.7514	4.9040	4.7459	5.2460	3.9236	4.5522	4.0493	1.5056	2.1855	2.5594	5.8478
H2	1.0924		1.7557	1.7591	3.9055	3.5729	4.8719	4.3046	5.2891	4.9070	5.6940	4.5119	5.2976	4.5255	2.1427	2.5137	3.2653	6.2228
H3	1.0927	1.7557		1.7637	3.8615	3.4044	4.5500	4.6380	5.6843	5.6235	6.0793	4.5107	4.9918	4.5021	2.1474	2.5454	3.2499	6.5552
H4	1.0865	1.7591	1.7637		2.7731	2.0807	3.6451	3.3286	5.1359	5.0328	5.2539	4.2745	4.8048	4.6454	2.1782	3.0999	2.7717	6.1573
C5	3.1333	3.9055	3.8615	2.7731		1.0855	1.0923	1.0917	3.1495	3.5037	2.8937	2.5575	2.7864	3.4750	2.5174	3.4759	1.5120	4.1433
H6	2.7550	3.5729	3.4044	2.0807	1.0855		1.7593	1.7595	4.1864	4.4194	3.9448	3.4948	3.7202	4.2882	2.6988	3.7690	2.1765	5.2018
H7	3.9954	4.8719	4.5500	3.6451	1.0923	1.7593		1.7561	3.3610	3.9975	2.9670	2.7253	2.5097	3.7107	3.2810	4.1359	2.1478	4.1871
H8	3.7514	4.3046	4.6380	3.3286	1.0917	1.7595	1.7561		2.9550	3.1540	2.4506	2.9229	3.2911	3.8992	3.1655	4.0664	2.1599	3.9839
C9	4.9040	5.2891	5.6843	5.1359	3.1495	4.1864	3.3610	2.9550		1.0910	1.0902	1.5335	2.1504	2.1500	3.5537	3.7088	2.5608	1.0909
H10	4.7459	4.9070	5.6235	5.0328	3.5037	4.4194	3.9975	3.1540	1.0910		1.7653	2.1753	3.0644	2.5237	3.5147	3.5969	2.8147	1.7660
H11	5.2460	5.6940	6.0793	5.2539	2.8937	3.9448	2.9670	2.4506	1.0902	1.7653		2.1886	2.5035	3.0701	4.0474	4.4423	2.8680	1.7587
C12	3.9236	4.5119	4.5107	4.2745	2.5575	3.4948	2.7253	2.9229	1.5335	2.1753	2.1886		1.0943	1.0897	2.4699	2.6103	1.5164	2.1685
H13	4.5522	5.2976	4.9918	4.8048	2.7864	3.7202	2.5097	3.2911	2.1504	3.0644	2.5035	1.0943		1.7524	3.1791	3.3756	2.1380	2.4902
H14	4.0493	4.5255	4.5021	4.6454	3.4750	4.2882	3.7107	3.8992	2.1500	2.5237	3.0701	1.0897	1.7524		2.5491	2.2183	2.1383	2.4573
C15	1.5056	2.1427	2.1474	2.1782	2.5174	2.6988	3.2810	3.1655	3.5537	3.5147	4.0474	2.4699	3.1791	2.5491		1.0850	1.3304	4.4237
H16	2.1855	2.5137	2.5454	3.0999	3.4759	3.7690	4.1359	4.0664	3.7088	3.5969	4.4423	2.6103	3.3756	2.2183	1.0850		2.0644	4.3920
C17	2.5594	3.2653	3.2499	2.7717	1.5120	2.1765	2.1478	2.1599	2.5608	2.8147	2.8680	1.5164	2.1380	2.1383	1.3304	2.0644		3.4939
H18	5.8478	6.2228	6.5552	6.1573	4.1433	5.2018	4.1871	3.9839	1.0909	1.7660	1.7587	2.1685	2.4902	2.4573	4.4237	4.3920	3.4939

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	114.062	C1	C15	C17	128.858
H2	C1	H3	106.932	H2	C1	H4	107.670
H2	C1	C15	110.105	H3	C1	H4	108.063
H3	C1	C15	110.468	H4	C1	C15	113.355
C5	C17	C12	115.242	C5	C17	C15	124.543
H6	C5	H7	107.765	H6	C5	H8	107.834
H6	C5	C17	112.816	H7	C5	H8	107.040
H7	C5	C17	110.075	H8	C5	C17	111.080
C9	C12	H13	108.683	C9	C12	H14	108.918
C9	C12	C17	114.206	H10	C9	H11	108.055
H10	C9	C12	110.833	H10	C9	H18	108.069
H11	C9	C12	111.955	H11	C9	H18	107.477
C12	C9	H18	110.302	C12	C17	C15	120.215
H13	C12	H14	106.717	H13	C12	C17	108.881
H14	C12	C17	109.171	H16	C15	C17	117.080

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.244
2	H	0.098
3	H	0.103
4	H	-0.166
5	C	0.322
6	H	-0.130
7	H	0.065
8	H	0.082
9	C	0.409
10	H	-0.102
11	H	-0.130
12	C	0.284
13	H	-0.099
14	H	-0.205
15	C	0.016
16	H	-0.588
17	C	-0.106
18	H	-0.098

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

	x	y	z	Total
	0.061	0.177	0.011	0.188
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.787	0.150	-0.720
y	0.150	-39.374	0.053
z	-0.720	0.053	-41.773

Traceless
	x	y	z
x	0.786	0.150	-0.720
y	0.150	1.406	0.053
z	-0.720	0.053	-2.193

Polar
3z²-r²	-4.385
x²-y²	-0.413
xy	0.150
xz	-0.720
yz	0.053

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>	223.772
(<r²>)^1/2	14.959

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

using model chemistry: HF/aug-cc-pVDZ

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: HF/aug-cc-pVDZ

States and conformations

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