CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.820222
Energy at 298.15K	-235.832239
Nuclear repulsion energy	237.138670

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3034	40.29
2	A	3160	3028	27.14
3	A	3144	3013	3.99
4	A	3141	3010	34.51
5	A	3138	3007	34.78
6	A	3103	2974	21.06
7	A	3098	2969	19.56
8	A	3098	2968	11.38
9	A	3056	2929	32.39
10	A	3046	2919	20.58
11	A	3041	2915	50.70
12	A	3031	2905	33.63
13	A	1761	1687	2.47
14	A	1486	1424	2.99
15	A	1481	1419	11.58
16	A	1476	1414	3.41
17	A	1468	1407	8.85
18	A	1465	1404	8.63
19	A	1457	1396	6.51
20	A	1452	1392	0.25
21	A	1414	1355	3.82
22	A	1398	1340	5.28
23	A	1387	1330	3.19
24	A	1358	1301	1.61
25	A	1350	1294	1.98
26	A	1277	1223	0.21
27	A	1240	1188	3.41
28	A	1144	1096	8.18
29	A	1096	1051	1.70
30	A	1087	1042	5.09
31	A	1047	1004	1.66
32	A	1033	990	3.14
33	A	1015	973	3.73
34	A	993	951	7.90
35	A	935	896	1.44
36	A	842	807	12.41
37	A	786	753	2.12
38	A	764	733	1.40
39	A	552	529	5.28
40	A	494	473	3.53
41	A	403	386	0.45
42	A	316	303	0.60
43	A	304	292	0.30
44	A	237	227	0.16
45	A	186	178	1.17
46	A	121	116	0.09
47	A	115	110	0.82
48	A	73	70	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36117.5 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34611.4 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.21095	0.06727	0.05705

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.532	-0.310	0.249
H2	-2.869	-0.807	1.170
H3	-3.223	-0.624	-0.547
H4	-2.652	0.769	0.393
C5	-0.073	1.578	-0.078
H6	-1.088	1.982	-0.018
H7	0.430	2.053	-0.933
H8	0.467	1.900	0.823
C9	2.354	-0.301	0.533
H10	2.020	-0.714	1.494
H11	2.574	0.763	0.680
C12	1.294	-0.519	-0.549
H13	1.660	-0.087	-1.495
H14	1.171	-1.597	-0.723
C15	-1.127	-0.707	-0.080
H16	-0.974	-1.781	-0.217
C17	-0.051	0.082	-0.223
H18	3.294	-0.796	0.259

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0999	1.1000	1.0949	3.1164	2.7221	3.9683	3.7686	4.8934	4.7363	5.2347	3.9134	4.5456	4.0387	1.4961	2.1929	2.5557	5.8459
H2	1.0999		1.7626	1.7706	3.8809	3.5166	4.8460	4.3098	5.2856	4.9008	5.6859	4.5130	5.3043	4.5311	2.1463	2.5427	3.2672	6.2300
H3	1.1000	1.7626		1.7747	3.8714	3.4107	4.5449	4.6758	5.6893	5.6271	6.0855	4.5182	5.0035	4.5040	2.1491	2.5507	3.2663	6.5690
H4	1.0949	1.7706	1.7747		2.7432	2.0220	3.5920	3.3454	5.1205	5.0239	5.2336	4.2563	4.7845	4.6322	2.1738	3.1131	2.7600	6.1498
C5	3.1164	3.8809	3.8714	2.7432		1.0938	1.0999	1.0995	3.1295	3.4793	2.8716	2.5472	2.7899	3.4700	2.5155	3.4803	1.5026	4.1335
H6	2.7221	3.5166	3.4107	2.0220	1.0938		1.7733	1.7700	4.1666	4.3835	3.9218	3.4946	3.7436	4.2905	2.6899	3.7706	2.1744	5.1956
H7	3.9683	4.8460	4.5449	3.5920	1.0999	1.7733		1.7639	3.3751	4.0093	2.9771	2.7404	2.5314	3.7297	3.2809	4.1450	2.1489	4.2118
H8	3.7686	4.3098	4.6758	3.3454	1.0995	1.7700	1.7639		2.9131	3.1130	2.3978	2.9014	3.2778	3.8872	3.1856	4.0874	2.1599	3.9465
C9	4.8934	5.2856	5.6893	5.1205	3.1295	4.1666	3.3751	2.9131		1.0977	1.0970	1.5299	2.1533	2.1572	3.5572	3.7182	2.5490	1.0973
H10	4.7363	4.9008	5.6271	5.0239	3.4793	4.3835	4.0093	3.1130	1.0977		1.7748	2.1767	3.0746	2.5328	3.5187	3.6100	2.8051	1.7760
H11	5.2347	5.6859	6.0855	5.2336	2.8716	3.9218	2.9771	2.3978	1.0970	1.7748		2.1896	2.5075	3.0832	4.0538	4.4572	2.8577	1.7683
C12	3.9134	4.5130	4.5182	4.2563	2.5472	3.4946	2.7404	2.9014	1.5299	2.1767	2.1896		1.1026	1.0981	2.4731	2.6164	1.5086	2.1747
H13	4.5456	5.3043	5.0035	4.7845	2.7899	3.7436	2.5314	3.2778	2.1533	3.0746	2.5075	1.1026		1.7645	3.1868	3.3826	2.1386	2.4991
H14	4.0387	4.5311	4.5040	4.6322	3.4700	4.2905	3.7297	3.8872	2.1572	2.5328	3.0832	1.0981	1.7645		2.5471	2.2117	2.1357	2.4723
C15	1.4961	2.1463	2.1491	2.1738	2.5155	2.6899	3.2809	3.1856	3.5572	3.5187	4.0538	2.4731	3.1868	2.5471		1.0943	1.3422	4.4349
H16	2.1929	2.5427	2.5507	3.1131	3.4803	3.7706	4.1450	4.0874	3.7182	3.6100	4.4572	2.6164	3.3826	2.2117	1.0943		2.0797	4.4061
C17	2.5557	3.2672	3.2663	2.7600	1.5026	2.1744	2.1489	2.1599	2.5490	2.8051	2.8577	1.5086	2.1386	2.1357	1.3422	2.0797		3.4913
H18	5.8459	6.2300	6.5690	6.1498	4.1335	5.1956	4.2118	3.9465	1.0973	1.7760	1.7683	2.1747	2.4991	2.4723	4.4349	4.4061	3.4913

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	114.798	C1	C15	C17	128.358
H2	C1	H3	106.486	H2	C1	H4	107.551
H2	C1	C15	110.611	H3	C1	H4	107.913
H3	C1	C15	110.826	H4	C1	C15	113.164
C5	C17	C12	115.545	C5	C17	C15	124.224
H6	C5	H7	107.877	H6	C5	H8	107.613
H6	C5	C17	112.807	H7	C5	H8	106.649
H7	C5	C17	110.366	H8	C5	C17	111.267
C9	C12	H13	108.681	C9	C12	H14	109.236
C9	C12	C17	114.054	H10	C9	H11	107.934
H10	C9	C12	110.800	H10	C9	H18	108.022
H11	C9	C12	111.869	H11	C9	H18	107.389
C12	C9	H18	110.666	C12	C17	C15	120.232
H13	C12	H14	106.603	H13	C12	C17	108.984
H14	C12	C17	109.019	H16	C15	C17	116.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.065
2	H	0.047
3	H	0.045
4	H	-0.277
5	C	0.153
6	H	-0.246
7	H	0.027
8	H	0.036
9	C	0.463
10	H	-0.145
11	H	-0.173
12	C	0.526
13	H	-0.209
14	H	-0.320
15	C	0.318
16	H	-0.789
17	C	0.641
18	H	-0.161

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

	x	y	z	Total
	0.041	0.176	0.022	0.182
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.195	0.162	-0.691
y	0.162	-39.044	0.020
z	-0.691	0.020	-41.230

Traceless
	x	y	z
x	0.942	0.162	-0.691
y	0.162	1.168	0.020
z	-0.691	0.020	-2.110

Polar
3z²-r²	-4.220
x²-y²	-0.151
xy	0.162
xz	-0.691
yz	0.020

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

	x	y	z
x	14.310	0.935	-0.297
y	0.935	11.191	-0.005
z	-0.297	-0.005	9.347

<r²> (average value of r²) Å²

<r²>	222.885
(<r²>)^1/2	14.929

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

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