CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-235.570376
Energy at 298.15K	-235.582198
Nuclear repulsion energy	235.988669

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3034	39.31
2	A	3056	3028	36.29
3	A	3043	3015	34.98
4	A	3040	3012	40.49
5	A	3038	3011	0.31
6	A	3001	2974	24.57
7	A	2995	2968	21.64
8	A	2993	2966	13.95
9	A	2968	2941	31.69
10	A	2955	2929	20.42
11	A	2952	2925	49.58
12	A	2934	2908	36.16
13	A	1685	1670	2.09
14	A	1459	1445	4.59
15	A	1453	1439	11.00
16	A	1446	1433	3.88
17	A	1438	1425	9.93
18	A	1436	1423	12.48
19	A	1432	1419	2.98
20	A	1423	1410	0.68
21	A	1367	1355	4.16
22	A	1365	1352	5.37
23	A	1353	1341	2.93
24	A	1325	1313	1.77
25	A	1302	1291	2.35
26	A	1242	1230	0.23
27	A	1198	1187	3.62
28	A	1108	1098	8.18
29	A	1059	1050	2.99
30	A	1055	1046	5.84
31	A	1017	1008	0.52
32	A	1006	997	0.74
33	A	982	973	5.67
34	A	963	954	9.10
35	A	905	897	1.40
36	A	819	812	13.19
37	A	765	758	2.00
38	A	740	733	1.75
39	A	536	531	5.32
40	A	480	475	3.53
41	A	388	384	0.51
42	A	310	307	0.61
43	A	299	296	0.30
44	A	225	223	0.09
45	A	185	184	1.13
46	A	131	130	0.06
47	A	109	108	1.13
48	A	58	57	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35049.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34730.4 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 PBEPBE/6-311G**

A	B	C
0.20591	0.06684	0.05662

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.535	-0.340	0.249
H2	-2.858	-0.838	1.180
H3	-3.231	-0.676	-0.538
H4	-2.682	0.741	0.385
C5	-0.090	1.599	-0.058
H6	-1.105	1.988	0.092
H7	0.336	2.099	-0.946
H8	0.519	1.923	0.804
C9	2.357	-0.336	0.544
H10	2.015	-0.824	1.470
H11	2.565	0.720	0.776
C12	1.306	-0.483	-0.571
H13	1.689	0.008	-1.486
H14	1.186	-1.551	-0.817
C15	-1.121	-0.708	-0.092
H16	-0.951	-1.782	-0.249
C17	-0.050	0.100	-0.226
H18	3.311	-0.801	0.247

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1041	1.1040	1.0989	3.1355	2.7360	3.9515	3.8410	4.9012	4.7356	5.2349	3.9301	4.5793	4.0557	1.5008	2.1993	2.5678	5.8637
H2	1.1041		1.7662	1.7765	3.8902	3.4986	4.8314	4.3781	5.2779	4.8815	5.6562	4.5309	5.3380	4.5662	2.1569	2.5632	3.2773	6.2388
H3	1.1040	1.7662		1.7785	3.9084	3.4661	4.5375	4.7561	5.7025	5.6194	6.1047	4.5412	5.0567	4.5112	2.1575	2.5504	3.2892	6.5900
H4	1.0989	1.7765	1.7785		2.7661	2.0312	3.5666	3.4376	5.1555	5.0681	5.2610	4.2795	4.8102	4.6537	2.1829	3.1244	2.7766	6.1891
C5	3.1355	3.8902	3.9084	2.7661		1.0979	1.1042	1.1035	3.1774	3.5545	2.9179	2.5586	2.7806	3.4823	2.5275	3.4941	1.5086	4.1730
H6	2.7360	3.4986	3.4661	2.0312	1.0979		1.7794	1.7745	4.1950	4.4207	3.9428	3.5158	3.7703	4.3129	2.7027	3.7884	2.1858	5.2252
H7	3.9515	4.8314	4.5375	3.5666	1.1042	1.7794		1.7677	3.4980	4.1470	3.1360	2.7835	2.5478	3.7496	3.2758	4.1473	2.1588	4.3221
H8	3.8410	4.3781	4.7561	3.4376	1.1035	1.7745	1.7677		2.9246	3.1983	2.3737	2.8810	3.2057	3.8915	3.2272	4.1227	2.1696	3.9400
C9	4.9012	5.2779	5.7025	5.1555	3.1774	4.1950	3.4980	2.9246		1.1012	1.1009	1.5396	2.1647	2.1684	3.5552	3.6966	2.5652	1.1011
H10	4.7356	4.8815	5.6194	5.0681	3.5545	4.4207	4.1470	3.1983	1.1012		1.7794	2.1874	3.0881	2.5396	3.5049	3.5597	2.8277	1.7817
H11	5.2349	5.6562	6.1047	5.2610	2.9179	3.9428	3.1360	2.3737	1.1009	1.7794		2.2013	2.5278	3.0980	4.0464	4.4350	2.8679	1.7743
C12	3.9301	4.5309	4.5412	4.2795	2.5586	3.5158	2.7835	2.8810	1.5396	2.1874	2.2013		1.1069	1.1025	2.4837	2.6238	1.5161	2.1885
H13	4.5793	5.3380	5.0567	4.8102	2.7806	3.7703	2.5478	3.2057	2.1647	3.0881	2.5278	1.1069		1.7696	3.2171	3.4209	2.1492	2.5079
H14	4.0557	4.5662	4.5112	4.6537	3.4823	4.3129	3.7496	3.8915	2.1684	2.5396	3.0980	1.1025	1.7696		2.5605	2.2231	2.1458	2.4924
C15	1.5008	2.1569	2.1575	2.1829	2.5275	2.7027	3.2758	3.2272	3.5552	3.5049	4.0464	2.4837	3.2171	2.5605		1.0981	1.3484	4.4452
H16	2.1993	2.5632	2.5504	3.1244	3.4941	3.7884	4.1473	4.1227	3.6966	3.5597	4.4350	2.6238	3.4209	2.2231	1.0981		2.0868	4.4013
C17	2.5678	3.2773	3.2892	2.7766	1.5086	2.1858	2.1588	2.1696	2.5652	2.8277	2.8679	1.5161	2.1492	2.1458	1.3484	2.0868		3.5116
H18	5.8637	6.2388	6.5900	6.1891	4.1730	5.2252	4.3221	3.9400	1.1011	1.7817	1.7743	2.1885	2.5079	2.4924	4.4452	4.4013	3.5116

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	114.729	C1	C15	C17	128.562
H2	C1	H3	106.239	H2	C1	H4	107.487
H2	C1	C15	110.871	H3	C1	H4	107.679
H3	C1	C15	110.927	H4	C1	C15	113.308
C5	C17	C12	115.543	C5	C17	C15	124.329
H6	C5	H7	107.812	H6	C5	H8	107.429
H6	C5	C17	113.044	H7	C5	H8	106.396
H7	C5	C17	110.480	H8	C5	C17	111.377
C9	C12	H13	108.664	C9	C12	H14	109.197
C9	C12	C17	114.169	H10	C9	H11	107.809
H10	C9	C12	110.757	H10	C9	H18	108.002
H11	C9	C12	111.886	H11	C9	H18	107.367
C12	C9	H18	110.852	C12	C17	C15	120.129
H13	C12	H14	106.442	H13	C12	C17	109.050
H14	C12	C17	109.035	H16	C15	C17	116.709

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.321
2	H	0.129
3	H	0.128
4	H	0.113
5	C	-0.299
6	H	0.115
7	H	0.125
8	H	0.130
9	C	-0.331
10	H	0.122
11	H	0.119
12	C	-0.249
13	H	0.126
14	H	0.118
15	C	-0.125
16	H	0.088
17	C	-0.107
18	H	0.121

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

	x	y	z	Total
	0.001	0.171	0.028	0.174
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.215	0.245	-0.692
y	0.245	-39.242	0.097
z	-0.692	0.097	-41.496

Traceless
	x	y	z
x	1.154	0.245	-0.692
y	0.245	1.114	0.097
z	-0.692	0.097	-2.267

Polar
3z²-r²	-4.535
x²-y²	0.027
xy	0.245
xz	-0.692
yz	0.097

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

	x	y	z
x	13.785	1.010	-0.437
y	1.010	10.689	0.011
z	-0.437	0.011	8.363

<r²> (average value of r²) Å²

<r²>	224.857
(<r²>)^1/2	14.995

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

using model chemistry: PBEPBE/6-311G**

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: PBEPBE/6-311G**

States and conformations

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