CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-235.717329
Energy at 298.15K	-235.729407
Nuclear repulsion energy	236.327857

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3029	52.12
2	A	3155	3022	34.04
3	A	3142	3009	36.07
4	A	3139	3006	3.83
5	A	3136	3004	42.54
6	A	3099	2968	29.59
7	A	3092	2961	25.69
8	A	3084	2954	15.65
9	A	3052	2923	33.83
10	A	3041	2912	22.10
11	A	3035	2907	55.10
12	A	3022	2894	39.90
13	A	1763	1689	1.35
14	A	1550	1484	4.53
15	A	1546	1481	14.52
16	A	1541	1476	6.59
17	A	1533	1469	15.43
18	A	1530	1466	10.07
19	A	1527	1462	4.06
20	A	1520	1456	0.52
21	A	1465	1403	9.14
22	A	1453	1392	3.38
23	A	1450	1389	5.19
24	A	1424	1364	1.05
25	A	1382	1323	2.79
26	A	1313	1257	0.32
27	A	1267	1213	3.15
28	A	1174	1124	5.61
29	A	1126	1078	11.53
30	A	1119	1072	2.10
31	A	1095	1049	0.28
32	A	1073	1028	0.79
33	A	1040	996	4.89
34	A	1019	976	9.64
35	A	953	913	1.21
36	A	878	841	18.43
37	A	815	781	2.80
38	A	769	736	2.18
39	A	566	542	5.96
40	A	503	482	3.42
41	A	406	389	0.56
42	A	323	310	0.60
43	A	312	298	0.28
44	A	235	225	0.10
45	A	191	183	1.16
46	A	130	125	0.17
47	A	106	101	1.08
48	A	61	59	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36657.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 35107.3 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 B3PW91/6-31G

A	B	C
0.20684	0.06691	0.05670

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.535	-0.334	0.250
H2	-2.855	-0.818	1.183
H3	-3.230	-0.672	-0.532
H4	-2.677	0.743	0.374
C5	-0.084	1.596	-0.062
H6	-1.096	1.989	0.056
H7	0.366	2.088	-0.935
H8	0.496	1.915	0.814
C9	2.356	-0.330	0.544
H10	2.015	-0.805	1.470
H11	2.559	0.725	0.760
C12	1.305	-0.491	-0.569
H13	1.685	-0.013	-1.485
H14	1.189	-1.558	-0.800
C15	-1.123	-0.709	-0.090
H16	-0.963	-1.778	-0.241
C17	-0.051	0.097	-0.226
H18	3.305	-0.796	0.251

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0990	1.0987	1.0935	3.1354	2.7392	3.9609	3.8169	4.9004	4.7350	5.2284	3.9296	4.5747	4.0579	1.5005	2.1907	2.5654	5.8582
H2	1.0990		1.7615	1.7672	3.8801	3.4986	4.8278	4.3403	5.2729	4.8786	5.6454	4.5255	5.3276	4.5639	2.1526	2.5554	3.2681	6.2297
H3	1.0987	1.7615		1.7692	3.9065	3.4609	4.5511	4.7318	5.6989	5.6157	6.0937	4.5385	5.0501	4.5142	2.1532	2.5391	3.2843	6.5823
H4	1.0935	1.7672	1.7692		2.7639	2.0370	3.5750	3.4109	5.1487	5.0609	5.2500	4.2736	4.8015	4.6488	2.1767	3.1100	2.7694	6.1771
C5	3.1354	3.8801	3.9065	2.7639		1.0925	1.0987	1.0983	3.1671	3.5385	2.9020	2.5573	2.7826	3.4797	2.5280	3.4912	1.5086	4.1593
H6	2.7392	3.4986	3.4609	2.0370	1.0925		1.7695	1.7654	4.1876	4.4148	3.9316	3.5080	3.7577	4.3049	2.7017	3.7811	2.1800	5.2116
H7	3.9609	4.8278	4.5511	3.5750	1.0987	1.7695		1.7624	3.4636	4.1086	3.0894	2.7692	2.5411	3.7401	3.2793	4.1470	2.1552	4.2849
H8	3.8169	4.3403	4.7318	3.4109	1.0983	1.7654	1.7624		2.9281	3.1844	2.3824	2.8905	3.2274	3.8916	3.2132	4.1090	2.1654	3.9436
C9	4.9004	5.2729	5.6989	5.1487	3.1671	4.1876	3.4636	2.9281		1.0960	1.0957	1.5389	2.1602	2.1622	3.5565	3.7052	2.5633	1.0961
H10	4.7350	4.8786	5.6157	5.0609	3.5385	4.4148	4.1086	3.1844	1.0960		1.7724	2.1819	3.0777	2.5303	3.5059	3.5697	2.8215	1.7744
H11	5.2284	5.6454	6.0937	5.2500	2.9020	3.9316	3.0894	2.3824	1.0957	1.7724		2.1947	2.5198	3.0857	4.0416	4.4352	2.8604	1.7680
C12	3.9296	4.5255	4.5385	4.2736	2.5573	3.5080	2.7692	2.8905	1.5389	2.1819	2.1947		1.1017	1.0977	2.4839	2.6282	1.5173	2.1827
H13	4.5747	5.3276	5.0501	4.8015	2.7826	3.7577	2.5411	3.2274	2.1602	3.0777	2.5198	1.1017		1.7618	3.2119	3.4175	2.1482	2.5001
H14	4.0579	4.5639	4.5142	4.6488	3.4797	4.3049	3.7401	3.8916	2.1622	2.5303	3.0857	1.0977	1.7618		2.5625	2.2338	2.1456	2.4826
C15	1.5005	2.1526	2.1532	2.1767	2.5280	2.7017	3.2793	3.2132	3.5565	3.5059	4.0416	2.4839	3.2119	2.5625		1.0918	1.3471	4.4414
H16	2.1907	2.5554	2.5391	3.1100	3.4912	3.7811	4.1470	4.1090	3.7052	3.5697	4.4352	2.6282	3.4175	2.2338	1.0918		2.0846	4.4067
C17	2.5654	3.2681	3.2843	2.7694	1.5086	2.1800	2.1552	2.1654	2.5633	2.8215	2.8604	1.5173	2.1482	2.1456	1.3471	2.0846		3.5052
H18	5.8582	6.2297	6.5823	6.1771	4.1593	5.2116	4.2849	3.9436	1.0961	1.7744	1.7680	2.1827	2.5001	2.4826	4.4414	4.4067	3.5052

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	114.443	C1	C15	C17	128.479
H2	C1	H3	106.548	H2	C1	H4	107.425
H2	C1	C15	110.863	H3	C1	H4	107.615
H3	C1	C15	110.921	H4	C1	C15	113.165
C5	C17	C12	115.376	C5	C17	C15	124.475
H6	C5	H7	107.711	H6	C5	H8	107.381
H6	C5	C17	112.908	H7	C5	H8	106.682
H7	C5	C17	110.518	H8	C5	C17	111.358
C9	C12	H13	108.658	C9	C12	H14	109.035
C9	C12	C17	114.010	H10	C9	H11	107.930
H10	C9	C12	110.683	H10	C9	H18	108.084
H11	C9	C12	111.723	H11	C9	H18	107.536
C12	C9	H18	110.736	C12	C17	C15	120.149
H13	C12	H14	106.459	H13	C12	C17	109.190
H14	C12	C17	109.216	H16	C15	C17	117.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.529
2	H	0.169
3	H	0.168
4	H	0.163
5	C	-0.541
6	H	0.165
7	H	0.165
8	H	0.173
9	C	-0.475
10	H	0.164
11	H	0.158
12	C	-0.366
13	H	0.156
14	H	0.159
15	C	-0.167
16	H	0.136
17	C	0.145
18	H	0.158

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

	x	y	z	Total
	0.050	0.182	0.053	0.196
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.228	0.224	-0.650
y	0.224	-38.325	0.119
z	-0.650	0.119	-40.648

Traceless
	x	y	z
x	1.258	0.224	-0.650
y	0.224	1.113	0.119
z	-0.650	0.119	-2.371

Polar
3z²-r²	-4.742
x²-y²	0.097
xy	0.224
xz	-0.650
yz	0.119

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	223.864
(<r²>)^1/2	14.962

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

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