CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.938916
Energy at 298.15K	-235.950906
Nuclear repulsion energy	237.110010

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 B3LYP/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3017	46.01
2	A	3111	3009	24.19
3	A	3097	2994	2.84
4	A	3090	2988	37.58
5	A	3083	2982	37.72
6	A	3050	2950	21.21
7	A	3046	2945	13.91
8	A	3043	2942	19.83
9	A	3023	2924	30.97
10	A	3013	2914	21.27
11	A	3009	2910	49.96
12	A	2991	2892	31.73
13	A	1726	1669	2.33
14	A	1510	1460	4.16
15	A	1504	1455	9.63
16	A	1500	1450	3.67
17	A	1493	1443	8.68
18	A	1490	1441	9.75
19	A	1486	1437	3.43
20	A	1479	1430	0.49
21	A	1422	1375	4.80
22	A	1418	1372	1.40
23	A	1408	1362	1.76
24	A	1383	1337	2.08
25	A	1351	1307	3.83
26	A	1285	1243	0.12
27	A	1233	1192	3.23
28	A	1140	1102	7.34
29	A	1096	1060	7.39
30	A	1087	1051	0.23
31	A	1064	1029	1.75
32	A	1042	1007	1.14
33	A	1007	974	3.57
34	A	986	954	8.23
35	A	924	894	1.68
36	A	855	827	11.96
37	A	790	764	1.28
38	A	752	727	1.43
39	A	556	537	4.70
40	A	495	478	3.17
41	A	400	387	0.40
42	A	320	310	0.56
43	A	307	297	0.24
44	A	229	221	0.18
45	A	189	183	1.09
46	A	128	124	0.05
47	A	110	106	0.91
48	A	57	55	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35948.8 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 34762.5 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.20748	0.06733	0.05703

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.526	-0.344	0.249
H2	-2.842	-0.847	1.168
H3	-3.212	-0.676	-0.535
H4	-2.678	0.724	0.391
C5	-0.094	1.596	-0.055
H6	-1.101	1.980	0.091
H7	0.328	2.091	-0.934
H8	0.506	1.916	0.801
C9	2.351	-0.338	0.542
H10	2.016	-0.833	1.455
H11	2.555	0.706	0.783
C12	1.302	-0.475	-0.571
H13	1.681	0.021	-1.472
H14	1.188	-1.531	-0.825
C15	-1.112	-0.704	-0.093
H16	-0.945	-1.766	-0.253
C17	-0.053	0.100	-0.224
H18	3.295	-0.794	0.240

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0937	1.0936	1.0880	3.1255	2.7311	3.9337	3.8218	4.8860	4.7246	5.2158	3.9174	4.5605	4.0445	1.4992	2.1850	2.5570	5.8388
H2	1.0937		1.7514	1.7598	3.8739	3.4900	4.8054	4.3558	5.2549	4.8658	5.6284	4.5092	5.3083	4.5473	2.1457	2.5416	3.2573	6.2069
H3	1.0936	1.7514		1.7618	3.8874	3.4506	4.5106	4.7252	5.6763	5.5958	6.0748	4.5185	5.0306	4.4915	2.1463	2.5309	3.2678	6.5541
H4	1.0880	1.7598	1.7618		2.7627	2.0384	3.5578	3.4243	5.1420	5.0582	5.2474	4.2667	4.7923	4.6377	2.1740	3.1012	2.7672	6.1647
C5	3.1255	3.8739	3.8874	2.7627		1.0870	1.0938	1.0929	3.1745	3.5541	2.9179	2.5511	2.7644	3.4665	2.5151	3.4740	1.5060	4.1578
H6	2.7311	3.4900	3.4506	2.0384	1.0870		1.7619	1.7575	4.1825	4.4143	3.9328	3.4991	3.7445	4.2905	2.6906	3.7657	2.1754	5.2001
H7	3.9337	4.8054	4.5106	3.5578	1.0938	1.7619		1.7522	3.4888	4.1357	3.1348	2.7688	2.5308	3.7243	3.2542	4.1188	2.1476	4.3015
H8	3.8218	4.3558	4.7252	3.4243	1.0929	1.7575	1.7522		2.9243	3.2038	2.3797	2.8696	3.1835	3.8717	3.2063	4.0958	2.1586	3.9289
C9	4.8860	5.2549	5.6763	5.1420	3.1745	4.1825	3.4888	2.9243		1.0912	1.0904	1.5359	2.1525	2.1552	3.5396	3.6794	2.5609	1.0911
H10	4.7246	4.8658	5.5958	5.0582	3.5541	4.4143	4.1357	3.2038	1.0912		1.7633	2.1778	3.0671	2.5239	3.4921	3.5432	2.8229	1.7651
H11	5.2158	5.6284	6.0748	5.2474	2.9179	3.9328	3.1348	2.3797	1.0904	1.7633		2.1907	2.5132	3.0753	4.0248	4.4085	2.8604	1.7581
C12	3.9174	4.5092	4.5185	4.2667	2.5511	3.4991	2.7688	2.8696	1.5359	2.1778	2.1907		1.0960	1.0917	2.4713	2.6114	1.5126	2.1752
H13	4.5605	5.3083	5.0306	4.7923	2.7644	3.7445	2.5308	3.1835	2.1525	3.0671	2.5132	1.0960		1.7526	3.1980	3.4032	2.1380	2.4895
H14	4.0445	4.5473	4.4915	4.6377	3.4665	4.2905	3.7243	3.8717	2.1552	2.5239	3.0753	1.0917	1.7526		2.5511	2.2213	2.1359	2.4735
C15	1.4992	2.1457	2.1463	2.1740	2.5151	2.6906	3.2542	3.2063	3.5396	3.4921	4.0248	2.4713	3.1980	2.5511		1.0871	1.3359	4.4205
H16	2.1850	2.5416	2.5309	3.1012	3.4740	3.7657	4.1188	4.0958	3.6794	3.5432	4.4085	2.6114	3.4032	2.2213	1.0871		2.0691	4.3785
C17	2.5570	3.2573	3.2678	2.7672	1.5060	2.1754	2.1476	2.1586	2.5609	2.8229	2.8604	1.5126	2.1380	2.1359	1.3359	2.0691		3.4963
H18	5.8388	6.2069	6.5541	6.1647	4.1578	5.2001	4.3015	3.9289	1.0911	1.7651	1.7581	2.1752	2.4895	2.4735	4.4205	4.3785	3.4963

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	114.360	C1	C15	C17	128.727
H2	C1	H3	106.392	H2	C1	H4	107.537
H2	C1	C15	110.717	H3	C1	H4	107.719
H3	C1	C15	110.773	H4	C1	C15	113.389
C5	C17	C12	115.370	C5	C17	C15	124.400
H6	C5	H7	107.787	H6	C5	H8	107.462
H6	C5	C17	113.069	H7	C5	H8	106.511
H7	C5	C17	110.390	H8	C5	C17	111.328
C9	C12	H13	108.586	C9	C12	H14	109.043
C9	C12	C17	114.289	H10	C9	H11	107.856
H10	C9	C12	110.854	H10	C9	H18	107.965
H11	C9	C12	111.935	H11	C9	H18	107.405
C12	C9	H18	110.659	C12	C17	C15	120.229
H13	C12	H14	106.468	H13	C12	C17	109.040
H14	C12	C17	109.126	H16	C15	C17	116.913

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.451
2	H	0.149
3	H	0.147
4	H	0.135
5	C	-0.520
6	H	0.129
7	H	0.148
8	H	0.151
9	C	-0.531
10	H	0.147
11	H	0.149
12	C	-0.230
13	H	0.151
14	H	0.111
15	C	-0.507
16	H	0.113
17	C	0.568
18	H	0.141

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

	x	y	z	Total
	0.029	0.173	0.014	0.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	14.195	0.927	-0.277
y	0.927	11.157	0.000
z	-0.277	0.000	9.257

<r²> (average value of r²) Å²

<r²>	223.490
(<r²>)^1/2	14.950

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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: B3LYP/6-311+G(3df,2p)

States and conformations

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