CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-234.576578
Energy at 298.15K	-234.588662
Nuclear repulsion energy	236.198678

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3039	42.25
2	A	3138	3028	24.78
3	A	3126	3016	29.55
4	A	3122	3013	4.71
5	A	3114	3005	37.61
6	A	3082	2973	14.92
7	A	3078	2970	19.66
8	A	3070	2962	21.11
9	A	3052	2945	23.56
10	A	3040	2933	21.40
11	A	3034	2928	37.49
12	A	3034	2927	20.30
13	A	1743	1682	0.87
14	A	1572	1517	6.58
15	A	1570	1515	11.41
16	A	1563	1508	4.58
17	A	1558	1504	16.80
18	A	1556	1501	0.73
19	A	1555	1500	4.16
20	A	1542	1487	1.85
21	A	1471	1420	7.81
22	A	1457	1406	2.76
23	A	1451	1400	4.57
24	A	1429	1379	1.38
25	A	1373	1324	2.03
26	A	1322	1276	0.03
27	A	1242	1198	3.71
28	A	1164	1123	3.83
29	A	1126	1086	12.79
30	A	1103	1064	0.96
31	A	1102	1063	0.19
32	A	1077	1039	3.62
33	A	1011	976	4.69
34	A	992	958	8.37
35	A	925	893	1.22
36	A	871	840	17.41
37	A	812	783	2.20
38	A	749	723	2.36
39	A	565	545	5.71
40	A	497	480	3.70
41	A	395	382	0.72
42	A	320	308	0.51
43	A	314	303	0.20
44	A	223	215	0.12
45	A	195	188	1.13
46	A	148	143	0.27
47	A	110	106	1.01
48	A	64	62	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36602.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35317.9 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/3-21G

A	B	C
0.19824	0.06786	0.05742

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.511	-0.387	0.254
H2	-2.802	-0.940	1.158
H3	-3.203	-0.688	-0.545
H4	-2.659	0.678	0.447
C5	-0.116	1.625	-0.013
H6	-1.117	1.962	0.264
H7	0.187	2.158	-0.925
H8	0.576	1.926	0.784
C9	2.311	-0.405	0.581
H10	1.916	-1.040	1.380
H11	2.450	0.605	0.979
C12	1.331	-0.398	-0.622
H13	1.751	0.224	-1.425
H14	1.238	-1.419	-1.012
C15	-1.086	-0.713	-0.130
H16	-0.906	-1.768	-0.336
C17	-0.049	0.127	-0.244
H18	3.291	-0.790	0.279

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0986	1.0985	1.0925	3.1396	2.7319	3.8914	3.8933	4.8326	4.6144	5.1113	3.9407	4.6214	4.0894	1.5108	2.1980	2.5636	5.8161
H2	1.0986		1.7668	1.7726	3.8942	3.4727	4.7816	4.4451	5.1730	4.7244	5.4778	4.5327	5.3625	4.6111	2.1570	2.5521	3.2680	6.1582
H3	1.0985	1.7668		1.7729	3.8939	3.4680	4.4420	4.7827	5.6345	5.4804	5.9963	4.5441	5.1140	4.5255	2.1571	2.5474	3.2714	6.5470
H4	1.0925	1.7726	1.7729		2.7523	2.0151	3.4883	3.4833	5.0878	4.9751	5.1374	4.2686	4.8122	4.6597	2.1771	3.1096	2.7551	6.1307
C5	3.1396	3.8942	3.8939	2.7523		1.0919	1.0986	1.0974	3.2189	3.6294	2.9344	2.5612	2.7278	3.4783	2.5344	3.4991	1.5174	4.1864
H6	2.7319	3.4727	3.4680	2.0151	1.0919		1.7749	1.7713	4.1775	4.4112	3.8832	3.5143	3.7545	4.3136	2.7043	3.7843	2.1831	5.1967
H7	3.8914	4.7816	4.4420	3.4883	1.0986	1.7749		1.7683	3.6530	4.3046	3.3408	2.8168	2.5368	3.7291	3.2395	4.1175	2.1550	4.4469
H8	3.8933	4.4451	4.7827	3.4833	1.0974	1.7713	1.7683		2.9124	3.3085	2.3012	2.8196	3.0257	3.8538	3.2498	4.1346	2.1639	3.8734
C9	4.8326	5.1730	5.6345	5.0878	3.2189	4.1775	3.6530	2.9124		1.0948	1.0949	1.5514	2.1747	2.1714	3.4843	3.6117	2.5555	1.0959
H10	4.6144	4.7244	5.4804	4.9751	3.6294	4.4112	4.3046	3.3085	1.0948		1.7757	2.1829	3.0811	2.5152	3.3767	3.3820	2.8036	1.7797
H11	5.1113	5.4778	5.9963	5.1374	2.9344	3.8832	3.3408	2.3012	1.0949	1.7757		2.1968	2.5324	3.0875	3.9341	4.3160	2.8235	1.7734
C12	3.9407	4.5327	4.5441	4.2686	2.5612	3.5143	2.8168	2.8196	1.5514	2.1829	2.1968		1.0990	1.0964	2.4872	2.6387	1.5246	2.1925
H13	4.6214	5.3625	5.1140	4.8122	2.7278	3.7545	2.5368	3.0257	2.1747	3.0811	2.5324	1.0990		1.7704	3.2570	3.4953	2.1554	2.5101
H14	4.0894	4.6111	4.5255	4.6597	3.4783	4.3136	3.7291	3.8538	2.1714	2.5152	3.0875	1.0964	1.7704		2.5847	2.2752	2.1535	2.5050
C15	1.5108	2.1570	2.1571	2.1771	2.5344	2.7043	3.2395	3.2498	3.4843	3.3767	3.9341	2.4872	3.2570	2.5847		1.0902	1.3396	4.3973
H16	2.1980	2.5521	2.5474	3.1096	3.4991	3.7843	4.1175	4.1346	3.6117	3.3820	4.3160	2.6387	3.4953	2.2752	1.0902		2.0819	4.3530
C17	2.5636	3.2680	3.2714	2.7551	1.5174	2.1831	2.1550	2.1639	2.5555	2.8036	2.8235	1.5246	2.1554	2.1535	1.3396	2.0819		3.5030
H18	5.8161	6.1582	6.5470	6.1307	4.1864	5.1967	4.4469	3.8734	1.0959	1.7797	1.7734	2.1925	2.5101	2.5050	4.3973	4.3530	3.5030

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	114.389	C1	C15	C17	128.054
H2	C1	H3	107.058	H2	C1	H4	108.000
H2	C1	C15	110.517	H3	C1	H4	108.033
H3	C1	C15	110.525	H4	C1	C15	112.506
C5	C17	C12	114.694	C5	C17	C15	124.903
H6	C5	H7	108.251	H6	C5	H8	108.013
H6	C5	C17	112.559	H7	C5	H8	107.271
H7	C5	C17	109.898	H8	C5	C17	110.669
C9	C12	H13	109.080	C9	C12	H14	108.968
C9	C12	C17	112.354	H10	C9	H11	108.368
H10	C9	C12	109.952	H10	C9	H18	108.660
H11	C9	C12	111.049	H11	C9	H18	108.090
C12	C9	H18	110.647	C12	C17	C15	120.402
H13	C12	H14	107.492	H13	C12	C17	109.409
H14	C12	C17	109.416	H16	C15	C17	117.557

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.609	-0.227
2	H	0.198	0.088
3	H	0.198	0.080
4	H	0.197	0.090
5	C	-0.606	-0.308
6	H	0.199	0.109
7	H	0.197	0.103
8	H	0.201	0.108
9	C	-0.546	-0.134
10	H	0.194	0.049
11	H	0.187	0.049
12	C	-0.421	-0.092
13	H	0.189	0.065
14	H	0.192	0.043
15	C	-0.169	-0.189
16	H	0.168	0.132
17	C	0.044	-0.009
18	H	0.185	0.043

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

	x	y	z	Total
	0.033	0.164	0.063	0.179
CHELPG
AIM
ESP	0.011	0.208	0.086	0.225

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.557	0.293	-0.695
y	0.293	-38.507	0.241
z	-0.695	0.241	-41.090

Traceless
	x	y	z
x	1.242	0.293	-0.695
y	0.293	1.316	0.241
z	-0.695	0.241	-2.558

Polar
3z²-r²	-5.116
x²-y²	-0.049
xy	0.293
xz	-0.695
yz	0.241

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

	x	y	z
x	11.468	1.092	-0.446
y	1.092	9.045	0.028
z	-0.446	0.028	6.752

<r²> (average value of r²) Å²

<r²>	222.791
(<r²>)^1/2	14.926

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

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