CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-234.257091
Energy at 298.15K	-234.269487
Nuclear repulsion energy	237.863335

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	2976	63.02
2	A	3264	2966	21.28
3	A	3243	2947	10.55
4	A	3223	2929	61.51
5	A	3211	2918	61.10
6	A	3195	2903	23.89
7	A	3189	2897	17.01
8	A	3183	2892	30.47
9	A	3157	2869	37.41
10	A	3154	2865	22.82
11	A	3149	2861	63.94
12	A	3136	2849	33.01
13	A	1873	1702	3.18
14	A	1626	1477	3.45
15	A	1620	1472	10.29
16	A	1618	1470	3.75
17	A	1610	1463	5.41
18	A	1607	1460	9.03
19	A	1602	1456	3.80
20	A	1598	1452	0.36
21	A	1548	1407	2.53
22	A	1543	1402	0.72
23	A	1531	1391	1.50
24	A	1494	1358	1.67
25	A	1477	1342	8.09
26	A	1388	1262	0.11
27	A	1328	1207	3.07
28	A	1230	1117	4.38
29	A	1191	1082	7.29
30	A	1166	1059	0.07
31	A	1165	1059	5.39
32	A	1130	1026	1.69
33	A	1083	984	2.01
34	A	1053	957	6.25
35	A	984	894	1.48
36	A	940	854	12.51
37	A	845	767	1.04
38	A	792	720	1.32
39	A	598	543	5.32
40	A	529	480	2.93
41	A	430	391	0.35
42	A	344	313	0.69
43	A	329	299	0.21
44	A	253	230	0.25
45	A	201	183	1.15
46	A	125	113	0.70
47	A	121	110	0.13
48	A	62	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38205.1 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34713.2 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/6-311+G(3df,2p)

A	B	C
0.20885	0.06762	0.05725

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.526	-0.340	0.249
H2	-2.839	-0.864	1.147
H3	-3.197	-0.651	-0.546
H4	-2.676	0.716	0.416
C5	-0.089	1.595	-0.058
H6	-1.089	1.989	0.023
H7	0.388	2.073	-0.908
H8	0.459	1.903	0.826
C9	2.346	-0.332	0.539
H10	2.013	-0.805	1.456
H11	2.557	0.708	0.757
C12	1.298	-0.485	-0.566
H13	1.669	-0.003	-1.468
H14	1.185	-1.536	-0.801
C15	-1.107	-0.697	-0.092
H16	-0.946	-1.752	-0.245
C17	-0.057	0.096	-0.222
H18	3.279	-0.798	0.242

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0857	1.0858	1.0795	3.1276	2.7462	3.9571	3.7785	4.8811	4.7193	5.2151	3.9124	4.5452	4.0383	1.5026	2.1756	2.5512	5.8233
H2	1.0857		1.7438	1.7480	3.8815	3.5308	4.8239	4.3172	5.2481	4.8619	5.6343	4.4936	5.2822	4.5214	2.1363	2.5119	3.2459	6.1853
H3	1.0858	1.7438		1.7509	3.8657	3.4257	4.5172	4.6660	5.6573	5.5829	6.0542	4.4974	4.9941	4.4777	2.1391	2.5232	3.2436	6.5253
H4	1.0795	1.7480	1.7509		2.7738	2.0723	3.6040	3.3776	5.1320	5.0373	5.2444	4.2659	4.7902	4.6329	2.1718	3.0854	2.7661	6.1470
C5	3.1276	3.8815	3.8657	2.7738		1.0786	1.0858	1.0848	3.1622	3.5309	2.9072	2.5509	2.7626	3.4615	2.5087	3.4608	1.5087	4.1422
H6	2.7462	3.5308	3.4257	2.0723	1.0786		1.7487	1.7468	4.1783	4.4138	3.9342	3.4881	3.7150	4.2759	2.6890	3.7539	2.1705	5.1864
H7	3.9571	4.8239	4.5172	3.6040	1.0858	1.7487		1.7443	3.4227	4.0634	3.0564	2.7367	2.5032	3.6983	3.2525	4.1058	2.1402	4.2336
H8	3.7785	4.3172	4.6660	3.3776	1.0848	1.7468	1.7443		2.9387	3.1841	2.4150	2.8883	3.2186	3.8733	3.1711	4.0600	2.1517	3.9477
C9	4.8811	5.2481	5.6573	5.1320	3.1622	4.1783	3.4227	2.9387		1.0842	1.0833	1.5314	2.1441	2.1437	3.5294	3.6710	2.5570	1.0842
H10	4.7193	4.8619	5.5829	5.0373	3.5309	4.4138	4.0634	3.1841	1.0842		1.7533	2.1686	3.0515	2.5129	3.4840	3.5424	2.8122	1.7545
H11	5.2151	5.6343	6.0542	5.2444	2.9072	3.9342	3.0564	2.4150	1.0833	1.7533		2.1820	2.4996	3.0575	4.0152	4.3972	2.8578	1.7476
C12	3.9124	4.4936	4.4974	4.2659	2.5509	3.4881	2.7367	2.8883	1.5314	2.1686	2.1820		1.0877	1.0832	2.4601	2.5973	1.5136	2.1628
H13	4.5452	5.2822	4.9941	4.7902	2.7626	3.7150	2.5032	3.2186	2.1441	3.0515	2.4996	1.0877		1.7404	3.1748	3.3755	2.1310	2.4798
H14	4.0383	4.5214	4.4777	4.6329	3.4615	4.2759	3.6983	3.8733	2.1437	2.5129	3.0575	1.0832	1.7404		2.5419	2.2137	2.1313	2.4532
C15	1.5026	2.1363	2.1391	2.1718	2.5087	2.6890	3.2525	3.1711	3.5294	3.4840	4.0152	2.4601	3.1748	2.5419		1.0782	1.3221	4.3999
H16	2.1756	2.5119	2.5232	3.0854	3.4608	3.7539	4.1058	4.0600	3.6710	3.5424	4.3972	2.5973	3.3755	2.2137	1.0782		2.0512	4.3595
C17	2.5512	3.2459	3.2436	2.7661	1.5087	2.1705	2.1402	2.1517	2.5570	2.8122	2.8578	1.5136	2.1310	2.1313	1.3221	2.0512		3.4847
H18	5.8233	6.1853	6.5253	6.1470	4.1422	5.1864	4.2336	3.9477	1.0842	1.7545	1.7476	2.1628	2.4798	2.4532	4.3999	4.3595	3.4847

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	113.904	C1	C15	C17	129.037
H2	C1	H3	106.843	H2	C1	H4	107.668
H2	C1	C15	110.211	H3	C1	H4	107.921
H3	C1	C15	110.431	H4	C1	C15	113.502
C5	C17	C12	115.139	C5	C17	C15	124.666
H6	C5	H7	107.789	H6	C5	H8	107.695
H6	C5	C17	112.998	H7	C5	H8	106.948
H7	C5	C17	110.094	H8	C5	C17	111.071
C9	C12	H13	108.709	C9	C12	H14	108.941
C9	C12	C17	114.220	H10	C9	H11	107.970
H10	C9	C12	110.851	H10	C9	H18	108.024
H11	C9	C12	111.988	H11	C9	H18	107.466
C12	C9	H18	110.385	C12	C17	C15	120.195
H13	C12	H14	106.581	H13	C12	C17	108.912
H14	C12	C17	109.202	H16	C15	C17	117.059

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.383
2	H	0.126
3	H	0.127
4	H	0.117
5	C	-0.442
6	H	0.109
7	H	0.129
8	H	0.136
9	C	-0.450
10	H	0.131
11	H	0.132
12	C	-0.239
13	H	0.130
14	H	0.088
15	C	-0.322
16	H	0.092
17	C	0.399
18	H	0.119

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

	x	y	z	Total
	0.057	0.176	0.013	0.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.556	0.194	-0.705
y	0.194	-39.188	0.091
z	-0.705	0.091	-41.568

Traceless
	x	y	z
x	0.821	0.194	-0.705
y	0.194	1.375	0.091
z	-0.705	0.091	-2.196

Polar
3z²-r²	-4.392
x²-y²	-0.369
xy	0.194
xz	-0.705
yz	0.091

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

	x	y	z
x	13.124	1.021	-0.237
y	1.021	10.408	-0.027
z	-0.237	-0.027	8.738

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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