CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-235.810433
Energy at 298.15K	-235.822478
Nuclear repulsion energy	237.295542

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3024	40.44
2	A	3171	3017	29.89
3	A	3157	3004	28.97
4	A	3156	3003	8.82
5	A	3153	3000	32.61
6	A	3117	2966	24.47
7	A	3113	2962	19.96
8	A	3106	2956	13.92
9	A	3071	2922	29.96
10	A	3060	2912	16.62
11	A	3057	2908	48.31
12	A	3043	2896	34.21
13	A	1776	1690	1.64
14	A	1524	1450	3.38
15	A	1519	1445	9.44
16	A	1512	1438	4.26
17	A	1503	1430	10.50
18	A	1501	1428	7.65
19	A	1497	1424	2.76
20	A	1488	1416	0.63
21	A	1438	1368	3.54
22	A	1432	1363	4.11
23	A	1421	1352	2.19
24	A	1384	1316	1.74
25	A	1369	1303	3.45
26	A	1295	1232	0.23
27	A	1249	1188	4.40
28	A	1154	1098	6.64
29	A	1108	1054	5.19
30	A	1099	1046	4.36
31	A	1066	1014	0.64
32	A	1052	1001	0.53
33	A	1024	975	4.66
34	A	1003	954	8.20
35	A	943	897	1.15
36	A	861	819	12.80
37	A	794	756	2.36
38	A	767	730	1.63
39	A	555	528	4.84
40	A	496	472	2.80
41	A	402	383	0.53
42	A	320	304	0.63
43	A	310	295	0.33
44	A	239	228	0.07
45	A	192	182	0.87
46	A	135	129	0.09
47	A	117	112	1.04
48	A	64	61	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36494.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 34724.2 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 mPW1PW91/6-31G**

A	B	C
0.20920	0.06744	0.05714

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.527	-0.327	0.248
H2	-2.848	-0.812	1.177
H3	-3.218	-0.665	-0.532
H4	-2.668	0.747	0.373
C5	-0.081	1.587	-0.066
H6	-1.090	1.983	0.052
H7	0.369	2.074	-0.939
H8	0.502	1.908	0.804
C9	2.348	-0.322	0.538
H10	2.012	-0.777	1.474
H11	2.557	0.733	0.736
C12	1.297	-0.498	-0.561
H13	1.672	-0.034	-1.483
H14	1.179	-1.564	-0.778
C15	-1.119	-0.704	-0.087
H16	-0.958	-1.772	-0.233
C17	-0.051	0.093	-0.224
H18	3.291	-0.794	0.253

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0959	1.0957	1.0908	3.1218	2.7277	3.9445	3.8048	4.8834	4.7225	5.2160	3.9125	4.5519	4.0395	1.4957	2.1863	2.5553	5.8372
H2	1.0959		1.7552	1.7635	3.8676	3.4883	4.8119	4.3310	5.2581	4.8690	5.6388	4.5060	5.3028	4.5395	2.1446	2.5459	3.2566	6.2090
H3	1.0957	1.7552		1.7657	3.8892	3.4468	4.5307	4.7156	5.6777	5.6018	6.0750	4.5178	5.0213	4.4943	2.1458	2.5337	3.2705	6.5575
H4	1.0908	1.7635	1.7657		2.7547	2.0295	3.5638	3.4023	5.1305	5.0426	5.2369	4.2592	4.7846	4.6329	2.1717	3.1042	2.7624	6.1562
C5	3.1218	3.8676	3.8892	2.7547		1.0900	1.0959	1.0954	3.1475	3.5126	2.8864	2.5475	2.7766	3.4675	2.5153	3.4758	1.5028	4.1405
H6	2.7277	3.4883	3.4468	2.0295	1.0900		1.7658	1.7615	4.1667	4.3879	3.9149	3.4965	3.7488	4.2914	2.6907	3.7680	2.1742	5.1907
H7	3.9445	4.8119	4.5307	3.5638	1.0959	1.7658		1.7560	3.4404	4.0800	3.0645	2.7599	2.5372	3.7305	3.2644	4.1292	2.1476	4.2643
H8	3.8048	4.3310	4.7156	3.4023	1.0954	1.7615	1.7560		2.9066	3.1521	2.3682	2.8778	3.2205	3.8748	3.2002	4.0923	2.1577	3.9223
C9	4.8834	5.2581	5.6777	5.1305	3.1475	4.1667	3.4404	2.9066		1.0933	1.0930	1.5305	2.1506	2.1542	3.5432	3.6916	2.5508	1.0932
H10	4.7225	4.8690	5.6018	5.0426	3.5126	4.3879	4.0800	3.1521	1.0933		1.7666	2.1742	3.0676	2.5259	3.4985	3.5667	2.8093	1.7690
H11	5.2160	5.6388	6.0750	5.2369	2.8864	3.9149	3.0645	2.3682	1.0930	1.7666		2.1870	2.5090	3.0765	4.0314	4.4237	2.8516	1.7618
C12	3.9125	4.5060	4.5178	4.2592	2.5475	3.4965	2.7599	2.8778	1.5305	2.1742	2.1870		1.0987	1.0946	2.4708	2.6113	1.5099	2.1741
H13	4.5519	5.3028	5.0213	4.7846	2.7766	3.7488	2.5372	3.2205	2.1506	3.0676	2.5090	1.0987		1.7560	3.1924	3.3922	2.1384	2.4924
H14	4.0395	4.5395	4.4943	4.6329	3.4675	4.2914	3.7305	3.8748	2.1542	2.5259	3.0765	1.0946	1.7560		2.5491	2.2156	2.1366	2.4733
C15	1.4957	2.1446	2.1458	2.1717	2.5153	2.6907	3.2644	3.2002	3.5432	3.4985	4.0314	2.4708	3.1924	2.5491		1.0898	1.3395	4.4243
H16	2.1863	2.5459	2.5337	3.1042	3.4758	3.7680	4.1292	4.0923	3.6916	3.5667	4.4237	2.6113	3.3922	2.2156	1.0898		2.0739	4.3879
C17	2.5553	3.2566	3.2705	2.7624	1.5028	2.1742	2.1476	2.1577	2.5508	2.8093	2.8516	1.5099	2.1384	2.1366	1.3395	2.0739		3.4908
H18	5.8372	6.2090	6.5575	6.1562	4.1405	5.1907	4.2643	3.9223	1.0932	1.7690	1.7618	2.1741	2.4924	2.4733	4.4243	4.3879	3.4908

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	114.566	C1	C15	C17	128.574
H2	C1	H3	106.433	H2	C1	H4	107.501
H2	C1	C15	110.754	H3	C1	H4	107.708
H3	C1	C15	110.857	H4	C1	C15	113.279
C5	C17	C12	115.471	C5	C17	C15	124.396
H6	C5	H7	107.771	H6	C5	H8	107.426
H6	C5	C17	113.011	H7	C5	H8	106.525
H7	C5	C17	110.483	H8	C5	C17	111.331
C9	C12	H13	108.650	C9	C12	H14	109.167
C9	C12	C17	114.056	H10	C9	H11	107.803
H10	C9	C12	110.813	H10	C9	H18	108.001
H11	C9	C12	111.857	H11	C9	H18	107.386
C12	C9	H18	110.814	C12	C17	C15	120.133
H13	C12	H14	106.380	H13	C12	C17	109.102
H14	C12	C17	109.204	H16	C15	C17	116.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.431
2	H	0.142
3	H	0.141
4	H	0.131
5	C	-0.439
6	H	0.133
7	H	0.136
8	H	0.143
9	C	-0.394
10	H	0.136
11	H	0.130
12	C	-0.290
13	H	0.127
14	H	0.127
15	C	-0.149
16	H	0.105
17	C	0.120
18	H	0.130

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

	x	y	z	Total
	0.040	0.166	0.043	0.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.160	0.228	-0.633
y	0.228	-38.200	0.081
z	-0.633	0.081	-40.373

Traceless
	x	y	z
x	1.127	0.228	-0.633
y	0.228	1.067	0.081
z	-0.633	0.081	-2.193

Polar
3z²-r²	-4.386
x²-y²	0.040
xy	0.228
xz	-0.633
yz	0.081

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>	222.148
(<r²>)^1/2	14.905

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

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