CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-235.767173
Energy at 298.15K	-235.778967
Nuclear repulsion energy	234.906208

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3030	57.17
2	A	3035	3023	34.88
3	A	3019	3007	7.83
4	A	3018	3006	39.15
5	A	3011	2999	46.03
6	A	2974	2962	24.24
7	A	2971	2960	24.04
8	A	2964	2953	28.35
9	A	2954	2943	32.56
10	A	2940	2928	26.33
11	A	2935	2923	55.90
12	A	2919	2907	37.80
13	A	1663	1657	1.96
14	A	1474	1469	3.89
15	A	1468	1462	9.26
16	A	1463	1457	3.38
17	A	1456	1450	7.60
18	A	1454	1448	9.74
19	A	1450	1444	2.66
20	A	1443	1437	0.50
21	A	1383	1378	3.90
22	A	1376	1371	1.48
23	A	1370	1364	1.44
24	A	1345	1339	2.14
25	A	1309	1304	4.56
26	A	1252	1247	0.10
27	A	1190	1186	3.43
28	A	1106	1102	7.14
29	A	1062	1058	7.99
30	A	1053	1049	0.29
31	A	1030	1025	0.62
32	A	1013	1009	0.89
33	A	973	969	3.99
34	A	957	953	7.91
35	A	894	891	1.64
36	A	823	820	12.11
37	A	770	767	1.24
38	A	727	724	1.58
39	A	540	538	4.41
40	A	479	477	3.08
41	A	387	386	0.42
42	A	310	309	0.55
43	A	297	296	0.24
44	A	219	219	0.12
45	A	184	184	1.02
46	A	130	129	0.03
47	A	106	105	0.89
48	A	50	50	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34993.2 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 34856.7 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 BLYP/6-311G**

A	B	C
0.20147	0.06627	0.05605

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.542	-0.369	0.250
H2	-2.853	-0.891	1.171
H3	-3.233	-0.703	-0.543
H4	-2.709	0.704	0.406
C5	-0.109	1.621	-0.038
H6	-1.123	1.992	0.151
H7	0.276	2.137	-0.934
H8	0.523	1.945	0.804
C9	2.368	-0.366	0.552
H10	2.020	-0.908	1.443
H11	2.571	0.673	0.847
C12	1.319	-0.450	-0.589
H13	1.713	0.090	-1.469
H14	1.207	-1.502	-0.892
C15	-1.113	-0.710	-0.104
H16	-0.935	-1.777	-0.279
C17	-0.052	0.115	-0.228
H18	3.323	-0.811	0.234

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1032	1.1031	1.0972	3.1567	2.7569	3.9530	3.8807	4.9197	4.7461	5.2527	3.9525	4.6124	4.0801	1.5112	2.2013	2.5811	5.8819
H2	1.1032		1.7654	1.7749	3.9119	3.5139	4.8366	4.4247	5.2840	4.8804	5.6546	4.5497	5.3648	4.5952	2.1643	2.5624	3.2881	6.2472
H3	1.1031	1.7654		1.7764	3.9258	3.4923	4.5309	4.7888	5.7166	5.6189	6.1246	4.5592	5.0938	4.5246	2.1645	2.5500	3.2988	6.6023
H4	1.0972	1.7749	1.7764		2.7921	2.0587	3.5719	3.4847	5.1902	5.1019	5.2981	4.3064	4.8419	4.6782	2.1919	3.1259	2.7936	6.2211
C5	3.1567	3.9119	3.9258	2.7921		1.0962	1.1032	1.1021	3.2299	3.6226	2.9775	2.5752	2.7766	3.4949	2.5389	3.5055	1.5192	4.2150
H6	2.7569	3.5139	3.4923	2.0587	1.0962		1.7766	1.7720	4.2319	4.4675	3.9838	3.5321	3.7795	4.3274	2.7142	3.7986	2.1942	5.2563
H7	3.9530	4.8366	4.5309	3.5719	1.1032	1.7766		1.7662	3.5843	4.2383	3.2531	2.8105	2.5573	3.7561	3.2749	4.1493	2.1671	4.3972
H8	3.8807	4.4247	4.7888	3.4847	1.1021	1.7720	1.7662		2.9672	3.2842	2.4105	2.8821	3.1653	3.9018	3.2480	4.1416	2.1782	3.9690
C9	4.9197	5.2840	5.7166	5.1902	3.2299	4.2319	3.5843	2.9672		1.0999	1.0994	1.5515	2.1721	2.1734	3.5591	3.6869	2.5878	1.1002
H10	4.7461	4.8804	5.6189	5.1019	3.6226	4.4675	4.2383	3.2842	1.0999		1.7778	2.1971	3.0930	2.5428	3.4993	3.5284	2.8514	1.7801
H11	5.2527	5.6546	6.1246	5.2981	2.9775	3.9838	3.2531	2.4105	1.0994	1.7778		2.2114	2.5376	3.1014	4.0487	4.4235	2.8897	1.7730
C12	3.9525	4.5497	4.5592	4.3064	2.5752	3.5321	2.8105	2.8821	1.5515	2.1971	2.2114		1.1050	1.1007	2.4941	2.6345	1.5266	2.1958
H13	4.6124	5.3648	5.0938	4.8419	2.7766	3.7795	2.5573	3.1653	2.1721	3.0930	2.5376	1.1050		1.7670	3.2392	3.4520	2.1582	2.5104
H14	4.0801	4.5952	4.5246	4.6782	3.4949	4.3274	3.7561	3.9018	2.1734	2.5428	3.1014	1.1007	1.7670		2.5756	2.2454	2.1544	2.4947
C15	1.5112	2.1643	2.1645	2.1919	2.5389	2.7142	3.2749	3.2480	3.5591	3.4993	4.0487	2.4941	3.2392	2.5756		1.0961	1.3494	4.4501
H16	2.2013	2.5624	2.5500	3.1259	3.5055	3.7986	4.1493	4.1416	3.6869	3.5284	4.4235	2.6345	3.4520	2.2454	1.0961		2.0884	4.3964
C17	2.5811	3.2881	3.2988	2.7936	1.5192	2.1942	2.1671	2.1782	2.5878	2.8514	2.8897	1.5266	2.1582	2.1544	1.3494	2.0884		3.5302
H18	5.8819	6.2472	6.6023	6.2211	4.2150	5.2563	4.3972	3.9690	1.1002	1.7801	1.7730	2.1958	2.5104	2.4947	4.4501	4.3964	3.5302

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	114.251	C1	C15	C17	128.840
H2	C1	H3	106.296	H2	C1	H4	107.535
H2	C1	C15	110.791	H3	C1	H4	107.677
H3	C1	C15	110.814	H4	C1	C15	113.402
C5	C17	C12	115.446	C5	C17	C15	124.413
H6	C5	H7	107.753	H6	C5	H8	107.424
H6	C5	C17	113.066	H7	C5	H8	106.436
H7	C5	C17	110.454	H8	C5	C17	111.405
C9	C12	H13	108.533	C9	C12	H14	108.879
C9	C12	C17	114.430	H10	C9	H11	107.870
H10	C9	C12	110.766	H10	C9	H18	108.018
H11	C9	C12	111.943	H11	C9	H18	107.431
C12	C9	H18	110.651	C12	C17	C15	120.141
H13	C12	H14	106.469	H13	C12	C17	109.136
H14	C12	C17	109.095	H16	C15	C17	116.908

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.269
2	H	0.109
3	H	0.108
4	H	0.096
5	C	-0.249
6	H	0.098
7	H	0.104
8	H	0.108
9	C	-0.280
10	H	0.101
11	H	0.099
12	C	-0.196
13	H	0.102
14	H	0.097
15	C	-0.112
16	H	0.073
17	C	-0.091
18	H	0.101

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

	x	y	z	Total
	-0.006	0.162	0.014	0.163
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.863	0.248	-0.654
y	0.248	-39.742	0.124
z	-0.654	0.124	-41.828

Traceless
	x	y	z
x	0.922	0.248	-0.654
y	0.248	1.103	0.124
z	-0.654	0.124	-2.025

Polar
3z²-r²	-4.051
x²-y²	-0.121
xy	0.248
xz	-0.654
yz	0.124

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

	x	y	z
x	13.772	1.030	-0.415
y	1.030	10.746	0.020
z	-0.415	0.020	8.393

<r²> (average value of r²) Å²

<r²>	227.299
(<r²>)^1/2	15.076

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

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

States and conformations

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