CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-41.063732
Energy at 298.15K	-41.075730
Nuclear repulsion energy	131.519224

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	3023	73.31
2	A	3091	3012	55.52
3	A	3076	2997	21.93
4	A	3075	2997	40.63
5	A	3068	2990	67.91
6	A	3036	2958	46.63
7	A	3030	2952	40.83
8	A	3025	2948	14.97
9	A	2984	2908	46.32
10	A	2977	2901	27.57
11	A	2972	2896	76.78
12	A	2960	2885	53.99
13	A	1705	1661	2.50
14	A	1530	1491	4.72
15	A	1524	1485	11.56
16	A	1521	1482	9.51
17	A	1515	1476	13.40
18	A	1512	1473	6.24
19	A	1509	1471	5.48
20	A	1503	1464	0.58
21	A	1442	1405	8.66
22	A	1430	1394	2.16
23	A	1425	1389	4.69
24	A	1393	1357	1.35
25	A	1355	1321	4.30
26	A	1287	1254	0.21
27	A	1238	1206	2.76
28	A	1146	1116	5.58
29	A	1101	1073	9.15
30	A	1091	1063	1.48
31	A	1075	1047	1.65
32	A	1051	1024	1.03
33	A	1015	989	4.23
34	A	990	964	7.98
35	A	925	901	1.57
36	A	861	839	17.57
37	A	799	778	1.90
38	A	740	722	1.98
39	A	549	535	5.55
40	A	485	473	3.59
41	A	394	384	0.42
42	A	314	306	0.66
43	A	301	293	0.23
44	A	229	223	0.11
45	A	184	180	1.37
46	A	125	122	0.23
47	A	104	101	0.94
48	A	69	67	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35915.7 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 34999.9 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/CEP-121G

A	B	C
0.20387	0.06525	0.05531

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.577	-0.343	0.245
H2	-2.896	-0.814	1.187
H3	-3.271	-0.694	-0.535
H4	-2.715	0.739	0.353
C5	-0.094	1.600	-0.085
H6	-1.111	1.996	-0.007
H7	0.390	2.082	-0.948
H8	0.457	1.927	0.810
C9	2.384	-0.322	0.539
H10	2.049	-0.767	1.486
H11	2.592	0.741	0.720
C12	1.312	-0.520	-0.573
H13	1.688	-0.065	-1.506
H14	1.198	-1.596	-0.772
C15	-1.146	-0.731	-0.093
H16	-0.988	-1.805	-0.233
C17	-0.060	0.080	-0.235
H18	3.330	-0.801	0.252

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1012	1.1009	1.0955	3.1706	2.7721	4.0136	3.8316	4.9704	4.8092	5.3030	3.9784	4.6189	4.1059	1.5215	2.2117	2.5974	5.9257
H2	1.1012		1.7665	1.7724	3.9118	3.5372	4.8734	4.3478	5.3429	4.9549	5.7235	4.5712	5.3693	4.6059	2.1707	2.5767	3.2965	6.2968
H3	1.1009	1.7665		1.7747	3.9448	3.4902	4.6132	4.7518	5.7683	5.6917	6.1650	4.5864	5.0921	4.5654	2.1711	2.5567	3.3167	6.6491
H4	1.0955	1.7724	1.7747		2.7934	2.0693	3.6245	3.4180	5.2115	5.1235	5.3194	4.3194	4.8459	4.6931	2.1957	3.1296	2.7979	6.2391
C5	3.1706	3.9118	3.9448	2.7934		1.0944	1.1010	1.1005	3.1978	3.5590	2.9323	2.5910	2.8227	3.5152	2.5577	3.5241	1.5285	4.1960
H6	2.7721	3.5372	3.4902	2.0693	1.0944		1.7741	1.7698	4.2297	4.4559	3.9770	3.5393	3.7856	4.3383	2.7289	3.8100	2.1979	5.2555
H7	4.0136	4.8734	4.6132	3.6245	1.1010	1.7741		1.7667	3.4598	4.0986	3.0706	2.7864	2.5701	3.7697	3.3171	4.1859	2.1729	4.2895
H8	3.8316	4.3478	4.7518	3.4180	1.1005	1.7698	1.7667		2.9742	3.2019	2.4438	2.9387	3.2935	3.9323	3.2329	4.1360	2.1846	4.0013
C9	4.9704	5.3429	5.7683	5.2115	3.1978	4.2297	3.4598	2.9742		1.0984	1.0982	1.5578	2.1755	2.1789	3.6093	3.7641	2.5949	1.0989
H10	4.8092	4.9549	5.6917	5.1235	3.5590	4.4559	4.0986	3.2019	1.0984		1.7768	2.2011	3.0942	2.5512	3.5641	3.6411	2.8507	1.7792
H11	5.3030	5.7235	6.1650	5.3194	2.9323	3.9770	3.0706	2.4438	1.0982	1.7768		2.2139	2.5336	3.1028	4.0984	4.4952	2.8948	1.7726
C12	3.9784	4.5712	4.5864	4.3194	2.5910	3.5393	2.7864	2.9387	1.5578	2.2011	2.2139		1.1038	1.0993	2.5128	2.6565	1.5351	2.1987
H13	4.6189	5.3693	5.0921	4.8459	2.8227	3.7856	2.5701	3.2935	2.1755	3.0942	2.5336	1.1038		1.7667	3.2354	3.4365	2.1659	2.5157
H14	4.1059	4.6059	4.5654	4.6931	3.5152	4.3383	3.7697	3.9323	2.1789	2.5512	3.1028	1.0993	1.7667		2.5887	2.2616	2.1629	2.4953
C15	1.5215	2.1707	2.1711	2.1957	2.5577	2.7289	3.3171	3.2329	3.6093	3.5641	4.0984	2.5128	3.2354	2.5887		1.0944	1.3625	4.4900
H16	2.2117	2.5767	2.5567	3.1296	3.5241	3.8100	4.1859	4.1360	3.7641	3.6411	4.4952	2.6565	3.4365	2.2616	1.0944		2.1010	4.4603
C17	2.5974	3.2965	3.3167	2.7979	1.5285	2.1979	2.1729	2.1846	2.5949	2.8507	2.8948	1.5351	2.1659	2.1629	1.3625	2.1010		3.5365
H18	5.9257	6.2968	6.6491	6.2391	4.1960	5.2555	4.2895	4.0013	1.0989	1.7792	1.7726	2.1987	2.5157	2.4953	4.4900	4.4603	3.5365

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	114.462	C1	C15	C17	128.401
H2	C1	H3	106.678	H2	C1	H4	107.580
H2	C1	C15	110.697	H3	C1	H4	107.802
H3	C1	C15	110.745	H4	C1	C15	113.065
C5	C17	C12	115.501	C5	C17	C15	124.340
H6	C5	H7	107.821	H6	C5	H8	107.469
H6	C5	C17	112.803	H7	C5	H8	106.735
H7	C5	C17	110.397	H8	C5	C17	111.350
C9	C12	H13	108.441	C9	C12	H14	108.956
C9	C12	C17	114.065	H10	C9	H11	107.973
H10	C9	C12	110.736	H10	C9	H18	108.135
H11	C9	C12	111.762	H11	C9	H18	107.575
C12	C9	H18	110.517	C12	C17	C15	120.158
H13	C12	H14	106.633	H13	C12	C17	109.229
H14	C12	C17	109.253	H16	C15	C17	117.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.574
2	H	0.153
3	H	0.152
4	H	0.148
5	C	-0.646
6	H	0.148
7	H	0.150
8	H	0.163
9	C	-0.486
10	H	0.146
11	H	0.147
12	C	-0.355
13	H	0.127
14	H	0.146
15	C	-0.210
16	H	0.134
17	C	0.512
18	H	0.145

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

	x	y	z	Total
	0.054	0.199	0.042	0.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.357	0.160	-0.710
y	0.160	-39.307	0.069
z	-0.710	0.069	-41.665

Traceless
	x	y	z
x	1.129	0.160	-0.710
y	0.160	1.204	0.069
z	-0.710	0.069	-2.333

Polar
3z²-r²	-4.667
x²-y²	-0.050
xy	0.160
xz	-0.710
yz	0.069

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

	x	y	z
x	13.425	1.218	-0.439
y	1.218	10.555	-0.024
z	-0.439	-0.024	8.320

<r²> (average value of r²) Å²

<r²>	189.645
(<r²>)^1/2	13.771

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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