CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-235.506193
Energy at 298.15K	-235.518044
HF Energy	-235.506193
Nuclear repulsion energy	235.551070

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3030	37.22
2	A	3074	3023	35.82
3	A	3063	3013	30.91
4	A	3060	3009	37.85
5	A	3055	3004	4.60
6	A	3017	2967	25.97
7	A	3013	2963	20.68
8	A	3007	2957	15.74
9	A	2985	2936	29.21
10	A	2968	2920	17.43
11	A	2965	2916	51.93
12	A	2946	2898	35.61
13	A	1703	1675	1.48
14	A	1490	1466	2.96
15	A	1485	1461	10.13
16	A	1478	1453	2.73
17	A	1469	1445	3.75
18	A	1468	1444	14.11
19	A	1463	1439	2.17
20	A	1454	1430	0.40
21	A	1397	1374	5.48
22	A	1394	1371	1.11
23	A	1382	1359	1.30
24	A	1350	1328	1.98
25	A	1324	1302	4.61
26	A	1260	1239	0.26
27	A	1212	1192	5.12
28	A	1122	1104	7.49
29	A	1074	1056	4.76
30	A	1070	1052	5.46
31	A	1031	1014	0.25
32	A	1024	1007	0.23
33	A	995	979	5.25
34	A	976	959	8.59
35	A	916	901	1.16
36	A	827	813	12.45
37	A	773	760	2.38
38	A	744	732	1.86
39	A	539	530	4.58
40	A	481	473	2.67
41	A	390	384	0.56
42	A	311	306	0.53
43	A	304	299	0.37
44	A	232	228	0.11
45	A	187	184	0.76
46	A	141	138	0.14
47	A	116	114	1.12
48	A	57	56	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35435.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34850.3 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 PBEPBEultrafine/6-31G*

A	B	C
0.20473	0.06665	0.05644

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.546	-0.329	0.252
H2	-2.872	-0.841	1.177
H3	-3.243	-0.647	-0.545
H4	-2.680	0.753	0.405
C5	-0.075	1.599	-0.063
H6	-1.096	2.004	0.011
H7	0.422	2.092	-0.919
H8	0.474	1.912	0.844
C9	2.358	-0.333	0.549
H10	2.008	-0.806	1.482
H11	2.566	0.728	0.765
C12	1.310	-0.494	-0.571
H13	1.697	-0.008	-1.489
H14	1.194	-1.567	-0.808
C15	-1.129	-0.708	-0.092
H16	-0.978	-1.788	-0.243
C17	-0.051	0.095	-0.231
H18	3.312	-0.807	0.262

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1056	1.1056	1.1010	3.1500	2.7573	4.0052	3.8066	4.9128	4.7414	5.2458	3.9461	4.5973	4.0800	1.5070	2.1981	2.5769	5.8777
H2	1.1056		1.7718	1.7808	3.9129	3.5499	4.8826	4.3450	5.2915	4.8896	5.6748	4.5452	5.3542	4.5823	2.1599	2.5492	3.2887	6.2513
H3	1.1056	1.7718		1.7837	3.9130	3.4564	4.5905	4.7212	5.7148	5.6307	6.1118	4.5548	5.0690	4.5387	2.1625	2.5533	3.2920	6.6061
H4	1.1010	1.7808	1.7837		2.7784	2.0563	3.6288	3.3884	5.1555	5.0566	5.2588	4.2926	4.8294	4.6759	2.1885	3.1261	2.7843	6.1935
C5	3.1500	3.9129	3.9130	2.7784		1.1004	1.1054	1.1053	3.1670	3.5379	2.9026	2.5613	2.7853	3.4918	2.5371	3.5099	1.5145	4.1679
H6	2.7573	3.5499	3.4564	2.0563	1.1004		1.7826	1.7793	4.2047	4.4380	3.9509	3.5168	3.7549	4.3206	2.7145	3.8019	2.1903	5.2340
H7	4.0052	4.8826	4.5905	3.6288	1.1054	1.7826		1.7724	3.4324	4.0840	3.0487	2.7563	2.5221	3.7412	3.3061	4.1795	2.1646	4.2603
H8	3.8066	4.3450	4.7212	3.3884	1.1053	1.7793	1.7724		2.9453	3.1857	2.4052	2.9135	3.2591	3.9174	3.2109	4.1199	2.1755	3.9729
C9	4.9128	5.2915	5.7148	5.1555	3.1670	4.2047	3.4324	2.9453		1.1031	1.1030	1.5423	2.1664	2.1715	3.5649	3.7243	2.5675	1.1033
H10	4.7414	4.8896	5.6307	5.0566	3.5379	4.4380	4.0840	3.1857	1.1031		1.7832	2.1909	3.0915	2.5459	3.5113	3.5854	2.8258	1.7855
H11	5.2458	5.6748	6.1118	5.2588	2.9026	3.9509	3.0487	2.4052	1.1030	1.7832		2.2046	2.5257	3.1022	4.0564	4.4619	2.8712	1.7792
C12	3.9461	4.5452	4.5548	4.2926	2.5613	3.5168	2.7563	2.9135	1.5423	2.1909	2.2046		1.1080	1.1044	2.4943	2.6484	1.5207	2.1913
H13	4.5973	5.3542	5.0690	4.8294	2.7853	3.7549	2.5221	3.2591	2.1664	3.0915	2.5257	1.1080		1.7736	3.2286	3.4456	2.1552	2.5123
H14	4.0800	4.5823	4.5387	4.6759	3.4918	4.3206	3.7412	3.9174	2.1715	2.5459	3.1022	1.1044	1.7736		2.5780	2.2553	2.1546	2.4913
C15	1.5070	2.1599	2.1625	2.1885	2.5371	2.7145	3.3061	3.2109	3.5649	3.5113	4.0564	2.4943	3.2286	2.5780		1.1001	1.3515	4.4562
H16	2.1981	2.5492	2.5533	3.1261	3.5099	3.8019	4.1795	4.1199	3.7243	3.5854	4.4619	2.6484	3.4456	2.2553	1.1001		2.0983	4.4297
C17	2.5769	3.2887	3.2920	2.7843	1.5145	2.1903	2.1646	2.1755	2.5675	2.8258	2.8712	1.5207	2.1552	2.1546	1.3515	2.0983		3.5163
H18	5.8777	6.2513	6.6061	6.1935	4.1679	5.2340	4.2603	3.9729	1.1033	1.7855	1.7792	2.1913	2.5123	2.4913	4.4562	4.4297	3.5163

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	114.034	C1	C15	C17	128.624
H2	C1	H3	106.509	H2	C1	H4	107.614
H2	C1	C15	110.592	H3	C1	H4	107.870
H3	C1	C15	110.790	H4	C1	C15	113.179
C5	C17	C12	115.099	C5	C17	C15	124.462
H6	C5	H7	107.828	H6	C5	H8	107.549
H6	C5	C17	112.825	H7	C5	H8	106.594
H7	C5	C17	110.451	H8	C5	C17	111.320
C9	C12	H13	108.538	C9	C12	H14	109.139
C9	C12	C17	113.903	H10	C9	H11	107.854
H10	C9	C12	110.728	H10	C9	H18	108.040
H11	C9	C12	111.822	H11	C9	H18	107.490
C12	C9	H18	110.750	C12	C17	C15	120.438
H13	C12	H14	106.570	H13	C12	C17	109.133
H14	C12	C17	109.298	H16	C15	C17	117.342

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.534
2	H	0.168
3	H	0.167
4	H	0.164
5	C	-0.566
6	H	0.165
7	H	0.164
8	H	0.170
9	C	-0.482
10	H	0.162
11	H	0.158
12	C	-0.356
13	H	0.148
14	H	0.151
15	C	-0.167
16	H	0.121
17	C	0.209
18	H	0.157

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

	x	y	z	Total
	0.021	0.163	0.041	0.169
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.382	0.257	-0.630
y	0.257	-38.493	0.079
z	-0.630	0.079	-40.553

Traceless
	x	y	z
x	1.141	0.257	-0.630
y	0.257	0.974	0.079
z	-0.630	0.079	-2.115

Polar
3z²-r²	-4.230
x²-y²	0.112
xy	0.257
xz	-0.630
yz	0.079

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

	x	y	z
x	12.706	1.027	-0.494
y	1.027	9.803	0.007
z	-0.494	0.007	7.433

<r²> (average value of r²) Å²

<r²>	225.034
(<r²>)^1/2	15.001

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

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

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