CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-235.945621
Energy at 298.15K	-235.957630
Nuclear repulsion energy	237.130276

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3020	48.70
2	A	3116	3012	26.12
3	A	3101	2997	2.91
4	A	3094	2991	39.11
5	A	3088	2984	39.51
6	A	3054	2952	19.98
7	A	3051	2949	16.69
8	A	3046	2944	22.58
9	A	3028	2927	30.79
10	A	3017	2916	20.86
11	A	3013	2912	48.73
12	A	2996	2896	32.64
13	A	1731	1673	1.96
14	A	1510	1460	3.73
15	A	1504	1453	8.97
16	A	1499	1449	3.51
17	A	1492	1442	7.70
18	A	1489	1439	8.78
19	A	1485	1435	3.18
20	A	1479	1429	0.49
21	A	1423	1375	4.85
22	A	1420	1372	1.22
23	A	1409	1362	1.66
24	A	1384	1338	1.99
25	A	1355	1309	3.79
26	A	1288	1245	0.13
27	A	1235	1193	3.34
28	A	1142	1104	7.20
29	A	1098	1061	7.45
30	A	1088	1052	0.28
31	A	1066	1030	1.36
32	A	1044	1009	0.82
33	A	1008	974	3.58
34	A	988	955	8.30
35	A	925	894	1.57
36	A	856	828	11.79
37	A	792	765	1.31
38	A	752	727	1.40
39	A	556	538	4.46
40	A	495	479	2.87
41	A	400	386	0.43
42	A	321	310	0.58
43	A	307	297	0.24
44	A	229	221	0.16
45	A	190	183	0.96
46	A	130	125	0.05
47	A	111	107	0.75
48	A	56	55	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35991.3 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 34789.1 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/cc-pVTZ

A	B	C
0.20739	0.06735	0.05703

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.526	-0.346	0.248
H2	-2.841	-0.852	1.165
H3	-3.210	-0.677	-0.538
H4	-2.679	0.721	0.393
C5	-0.095	1.597	-0.053
H6	-1.101	1.980	0.100
H7	0.320	2.093	-0.935
H8	0.511	1.918	0.798
C9	2.351	-0.340	0.542
H10	2.015	-0.837	1.453
H11	2.556	0.702	0.785
C12	1.302	-0.473	-0.571
H13	1.682	0.026	-1.470
H14	1.187	-1.528	-0.828
C15	-1.111	-0.703	-0.094
H16	-0.943	-1.765	-0.254
C17	-0.053	0.102	-0.223
H18	3.295	-0.796	0.238

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0938	1.0937	1.0880	3.1262	2.7312	3.9304	3.8274	4.8857	4.7233	5.2167	3.9167	4.5602	4.0424	1.4987	2.1840	2.5568	5.8377
H2	1.0938		1.7512	1.7603	3.8761	3.4901	4.8043	4.3644	5.2550	4.8650	5.6300	4.5087	5.3082	4.5453	2.1452	2.5396	3.2578	6.2060
H3	1.0937	1.7512		1.7622	3.8870	3.4515	4.5049	4.7292	5.6751	5.5937	6.0749	4.5169	5.0294	4.4883	2.1458	2.5304	3.2670	6.5519
H4	1.0880	1.7603	1.7622		2.7637	2.0387	3.5550	3.4306	5.1427	5.0578	5.2495	4.2665	4.7926	4.6362	2.1734	3.1003	2.7672	6.1649
C5	3.1262	3.8761	3.8870	2.7637		1.0870	1.0939	1.0929	3.1770	3.5564	2.9214	2.5511	2.7633	3.4657	2.5147	3.4732	1.5057	4.1600
H6	2.7312	3.4901	3.4515	2.0387	1.0870		1.7623	1.7579	4.1829	4.4131	3.9342	3.4991	3.7456	4.2897	2.6897	3.7647	2.1749	5.2009
H7	3.9304	4.8043	4.5049	3.5550	1.0939	1.7623		1.7521	3.4965	4.1426	3.1453	2.7714	2.5323	3.7246	3.2517	4.1163	2.1473	4.3093
H8	3.8274	4.3644	4.7292	3.4306	1.0929	1.7579	1.7521		2.9240	3.2063	2.3789	2.8664	3.1769	3.8693	3.2085	4.0968	2.1583	3.9278
C9	4.8857	5.2550	5.6751	5.1427	3.1770	4.1829	3.4965	2.9240		1.0912	1.0904	1.5353	2.1516	2.1542	3.5386	3.6764	2.5613	1.0911
H10	4.7233	4.8650	5.5937	5.0578	3.5564	4.4131	4.1426	3.2063	1.0912		1.7634	2.1769	3.0661	2.5227	3.4902	3.5390	2.8226	1.7653
H11	5.2167	5.6300	6.0749	5.2495	2.9214	3.9342	3.1453	2.3789	1.0904	1.7634		2.1900	2.5120	3.0743	4.0245	4.4062	2.8611	1.7584
C12	3.9167	4.5087	4.5169	4.2665	2.5511	3.4991	2.7714	2.8664	1.5353	2.1769	2.1900		1.0959	1.0915	2.4705	2.6099	1.5126	2.1747
H13	4.5602	5.3082	5.0294	4.7926	2.7633	3.7456	2.5323	3.1769	2.1516	3.0661	2.5120	1.0959		1.7526	3.1978	3.4028	2.1379	2.4888
H14	4.0424	4.5453	4.4883	4.6362	3.4657	4.2897	3.7246	3.8693	2.1542	2.5227	3.0743	1.0915	1.7526		2.5497	2.2193	2.1352	2.4721
C15	1.4987	2.1452	2.1458	2.1734	2.5147	2.6897	3.2517	3.2085	3.5386	3.4902	4.0245	2.4705	3.1978	2.5497		1.0869	1.3356	4.4190
H16	2.1840	2.5396	2.5304	3.1003	3.4732	3.7647	4.1163	4.0968	3.6764	3.5390	4.4062	2.6099	3.4028	2.2193	1.0869		2.0684	4.3749
C17	2.5568	3.2578	3.2670	2.7672	1.5057	2.1749	2.1473	2.1583	2.5613	2.8226	2.8611	1.5126	2.1379	2.1352	1.3356	2.0684		3.4964
H18	5.8377	6.2060	6.5519	6.1649	4.1600	5.2009	4.3093	3.9278	1.0911	1.7653	1.7584	2.1747	2.4888	2.4721	4.4190	4.3749	3.4964

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	114.327	C1	C15	C17	128.780
H2	C1	H3	106.368	H2	C1	H4	107.574
H2	C1	C15	110.708	H3	C1	H4	107.744
H3	C1	C15	110.761	H4	C1	C15	113.373
C5	C17	C12	115.389	C5	C17	C15	124.415
H6	C5	H7	107.815	H6	C5	H8	107.495
H6	C5	C17	113.049	H7	C5	H8	106.488
H7	C5	C17	110.381	H8	C5	C17	111.321
C9	C12	H13	108.561	C9	C12	H14	109.013
C9	C12	C17	114.350	H10	C9	H11	107.864
H10	C9	C12	110.826	H10	C9	H18	107.983
H11	C9	C12	111.923	H11	C9	H18	107.425
C12	C9	H18	110.656	C12	C17	C15	120.195
H13	C12	H14	106.490	H13	C12	C17	109.042
H14	C12	C17	109.093	H16	C15	C17	116.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.287	-0.069
2	H	0.098	0.043
3	H	0.098	0.035
4	H	0.091	0.043
5	C	-0.302	-0.202
6	H	0.095	0.075
7	H	0.093	0.068
8	H	0.097	0.072
9	C	-0.294	-0.014
10	H	0.094	0.008
11	H	0.091	0.009
12	C	-0.153	-0.019
13	H	0.082	0.030
14	H	0.083	0.010
15	C	-0.145	-0.203
16	H	0.098	0.109
17	C	0.066	-0.000
18	H	0.096	0.004

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

	x	y	z	Total
	0.020	0.169	0.008	0.171
CHELPG
AIM
ESP	-0.008	0.235	0.022	0.236

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.619	0.200	-0.650
y	0.200	-39.427	0.072
z	-0.650	0.072	-41.442

Traceless
	x	y	z
x	0.816	0.200	-0.650
y	0.200	1.104	0.072
z	-0.650	0.072	-1.919

Polar
3z²-r²	-3.839
x²-y²	-0.192
xy	0.200
xz	-0.650
yz	0.072

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

	x	y	z
x	13.802	0.967	-0.365
y	0.967	10.838	0.005
z	-0.365	0.005	8.707

<r²> (average value of r²) Å²

<r²>	223.410
(<r²>)^1/2	14.947

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

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

States and conformations

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