CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.536368
Energy at 298.15K	-235.548399
HF Energy	-235.277720
Nuclear repulsion energy	236.727869

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3023	41.78
2	A	3172	3011	34.21
3	A	3160	2999	33.63
4	A	3159	2998	6.88
5	A	3154	2993	37.89
6	A	3120	2962	29.44
7	A	3116	2958	23.00
8	A	3106	2948	15.01
9	A	3081	2925	27.77
10	A	3070	2914	12.99
11	A	3067	2911	48.45
12	A	3050	2895	34.23
13	A	1758	1669	1.13
14	A	1559	1479	2.30
15	A	1554	1475	8.97
16	A	1549	1470	2.63
17	A	1540	1462	10.94
18	A	1539	1461	3.77
19	A	1534	1456	2.55
20	A	1526	1449	0.55
21	A	1469	1394	3.94
22	A	1462	1388	0.78
23	A	1453	1379	1.07
24	A	1414	1342	1.80
25	A	1391	1320	5.73
26	A	1317	1250	0.15
27	A	1261	1197	3.95
28	A	1168	1109	5.09
29	A	1123	1066	7.12
30	A	1113	1057	1.65
31	A	1086	1031	0.72
32	A	1071	1017	0.44
33	A	1036	984	3.20
34	A	1012	961	6.44
35	A	949	900	0.90
36	A	862	818	11.45
37	A	805	764	1.68
38	A	764	726	1.59
39	A	557	528	3.90
40	A	495	470	2.44
41	A	406	386	0.39
42	A	320	304	0.43
43	A	315	299	0.38
44	A	241	229	0.09
45	A	192	182	0.77
46	A	127	120	0.12
47	A	111	105	0.69
48	A	60	57	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36788.1 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 34919.3 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 B2PLYP/6-31G*

A	B	C
0.20666	0.06724	0.05696

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.650	-0.128	0.002
H2	3.216	-0.495	-0.847
H3	3.189	-0.473	0.884
H4	2.694	0.962	-0.024
C5	-0.052	1.491	-0.003
H6	0.920	1.984	-0.016
H7	-0.580	1.851	0.897
H8	-0.611	1.841	-0.862
C9	-2.517	-0.067	-0.023
H10	-2.661	0.589	-0.863
H11	-2.686	0.544	0.893
C12	-1.227	-0.840	0.015
H13	-1.215	-1.486	0.892
H14	-1.190	-1.511	-0.840
C15	1.253	-0.655	-0.022
H16	1.187	-1.755	-0.026
C17	0.077	-0.013	0.020
H18	-3.370	-0.776	-0.024

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0846	1.0892	1.0906	3.1497	2.7302	3.8918	3.9065	5.1671	5.4289	5.4517	3.9418	4.1923	4.1678	1.4932	2.1887	2.5757	6.0550
H2	1.0846		1.7312	1.7526	3.9160	3.4795	4.7906	4.4838	5.8072	5.9763	6.2405	4.5388	4.8622	4.5218	2.1351	2.5259	3.2920	6.6431
H3	1.0892	1.7312		1.7681	3.8916	3.4633	4.4274	4.7796	5.7916	6.1973	5.9627	4.5155	4.5195	4.8197	2.1453	2.5463	3.2621	6.6287
H4	1.0906	1.7526	1.7681		2.7961	2.0473	3.5147	3.5211	5.3108	5.4330	5.4733	4.3147	4.7017	4.6757	2.1650	3.1066	2.7926	6.3076
C5	3.1497	3.9160	3.8916	2.7961		1.0899	1.1031	1.0839	2.9159	2.8919	2.9389	2.6104	3.3183	3.3177	2.5112	3.4741	1.5098	4.0185
H6	2.7302	3.4795	3.4633	2.0473	1.0899		1.7609	1.7551	4.0022	3.9356	3.9879	3.5477	4.1739	4.1648	2.6597	3.7486	2.1683	5.1011
H7	3.8918	4.7906	4.4274	3.5147	1.1031	1.7609		1.7594	2.8768	3.0037	2.4785	2.9045	3.3961	3.8325	3.2373	4.1197	2.1618	3.9411
H8	3.9065	4.4838	4.7796	3.5211	1.0839	1.7551	1.7594		2.8242	2.4023	3.0113	2.8878	3.8089	3.4016	3.2265	4.1065	2.1661	3.8939
C9	5.1671	5.8072	5.7916	5.3108	2.9159	4.0022	2.8768	2.8242		1.0754	1.1147	1.5043	2.1312	2.1237	3.8152	4.0696	2.5945	1.1093
H10	5.4289	5.9763	6.1973	5.4330	2.8919	3.9356	3.0037	2.4023	1.0754		1.7568	2.2073	3.0779	2.5638	4.1924	4.5826	2.9397	1.7518
H11	5.4517	6.2405	5.9627	5.4733	2.9389	3.9879	2.4785	3.0113	1.1147	1.7568		2.1949	2.5068	3.0766	4.2182	4.5968	2.9509	1.7470
C12	3.9418	4.5388	4.5155	4.3147	2.6104	3.5477	2.9045	2.8878	1.5043	2.2073	2.1949		1.0883	1.0876	2.4870	2.5812	1.5439	2.1446
H13	4.1923	4.8622	4.5195	4.7017	3.3183	4.1739	3.3961	3.8089	2.1312	3.0779	2.5068	1.0883		1.7322	2.7602	2.5854	2.1439	2.4465
H14	4.1678	4.5218	4.8197	4.6757	3.3177	4.1648	3.8325	3.4016	2.1237	2.5638	3.0766	1.0876	1.7322		2.7151	2.5241	2.1422	2.4408
C15	1.4932	2.1351	2.1453	2.1650	2.5112	2.6597	3.2373	3.2265	3.8152	4.1924	4.2182	2.4870	2.7602	2.7151		1.1023	1.3403	4.6247
H16	2.1887	2.5259	2.5463	3.1066	3.4741	3.7486	4.1197	4.1065	4.0696	4.5826	4.5968	2.5812	2.5854	2.5241	1.1023		2.0656	4.6606
C17	2.5757	3.2920	3.2621	2.7926	1.5098	2.1683	2.1618	2.1661	2.5945	2.9397	2.9509	1.5439	2.1439	2.1422	1.3403	2.0656		3.5307
H18	6.0550	6.6431	6.6287	6.3076	4.0185	5.1011	3.9411	3.8939	1.1093	1.7518	1.7470	2.1446	2.4465	2.4408	4.6247	4.6606	3.5307

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	114.123	C1	C15	C17	130.661
H2	C1	H3	105.573	H2	C1	H4	107.356
H2	C1	C15	110.842	H3	C1	H4	108.417
H3	C1	C15	111.389	H4	C1	C15	112.913
C5	C17	C12	117.481	C5	C17	C15	123.445
H6	C5	H7	106.820	H6	C5	H8	107.685
H6	C5	C17	112.024	H7	C5	H8	107.115
H7	C5	C17	110.691	H8	C5	C17	112.221
C9	C12	H13	109.541	C9	C12	H14	108.981
C9	C12	C17	116.676	H10	C9	H11	106.656
H10	C9	C12	116.682	H10	C9	H18	106.600
H11	C9	C12	113.032	H11	C9	H18	103.534
C12	C9	H18	109.356	C12	C17	C15	118.987
H13	C12	H14	105.518	H13	C12	C17	107.820
H14	C12	C17	107.726	H16	C15	C17	115.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.500
2	H	0.160
3	H	0.160
4	H	0.159
5	C	-0.522
6	H	0.162
7	H	0.157
8	H	0.164
9	C	-0.461
10	H	0.155
11	H	0.152
12	C	-0.329
13	H	0.145
14	H	0.150
15	C	-0.184
16	H	0.135
17	C	0.145
18	H	0.151

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.885	1.007	-0.452
y	1.007	9.351	0.001
z	-0.452	0.001	7.181

<r²> (average value of r²) Å²

<r²>	223.373
(<r²>)^1/2	14.946

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

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