CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-234.960086
Energy at 298.15K	-234.972123
HF Energy	-234.177299
Nuclear repulsion energy	237.177389

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3035	28.62
2	A	3205	3023	26.01
3	A	3200	3018	21.88
4	A	3192	3010	30.27
5	A	3183	3002	12.85
6	A	3164	2984	20.35
7	A	3162	2982	17.95
8	A	3139	2960	15.12
9	A	3105	2928	22.82
10	A	3098	2921	14.38
11	A	3095	2918	29.43
12	A	3080	2904	28.17
13	A	1760	1660	0.90
14	A	1571	1482	1.85
15	A	1567	1478	12.10
16	A	1563	1474	2.02
17	A	1554	1466	10.85
18	A	1552	1463	5.40
19	A	1546	1458	4.45
20	A	1540	1452	0.47
21	A	1477	1393	5.91
22	A	1470	1386	1.68
23	A	1463	1380	2.23
24	A	1420	1339	1.24
25	A	1400	1320	2.83
26	A	1325	1250	0.24
27	A	1274	1201	2.76
28	A	1179	1112	3.67
29	A	1133	1069	4.66
30	A	1123	1059	4.85
31	A	1091	1029	0.61
32	A	1078	1016	0.82
33	A	1051	991	2.99
34	A	1025	966	5.75
35	A	962	907	0.82
36	A	854	806	12.44
37	A	810	764	2.29
38	A	772	728	1.53
39	A	557	525	4.08
40	A	493	465	2.82
41	A	413	390	0.34
42	A	320	301	0.21
43	A	315	297	0.56
44	A	251	236	0.08
45	A	190	179	0.95
46	A	112	106	0.37
47	A	95	89	0.26
48	A	71	67	0.04

Unscaled Zero Point Vibrational Energy (zpe) 37109.5 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 34994.3 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 MP2/6-31G*

A	B	C
0.20806	0.06762	0.05736

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.526	-0.333	0.252
H2	-2.836	-0.832	1.177
H3	-3.217	-0.660	-0.532
H4	-2.662	0.741	0.392
C5	-0.070	1.597	-0.057
H6	-1.077	1.989	0.090
H7	0.358	2.088	-0.938
H8	0.535	1.904	0.803
C9	2.327	-0.344	0.553
H10	1.959	-0.825	1.464
H11	2.534	0.704	0.782
C12	1.301	-0.483	-0.575
H13	1.693	0.010	-1.476
H14	1.180	-1.544	-0.823
C15	-1.116	-0.704	-0.099
H16	-0.958	-1.772	-0.258
C17	-0.046	0.102	-0.234
H18	3.273	-0.818	0.273

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	1.0958	1.0911	3.1381	2.7411	3.9487	3.8309	4.8615	4.6715	5.1921	3.9182	4.5714	4.0443	1.4992	2.1886	2.5640	5.8185
H2	1.0959		1.7598	1.7661	3.8819	3.4971	4.8168	4.3575	5.2229	4.8034	5.5993	4.5064	5.3156	4.5429	2.1452	2.5441	3.2630	6.1749
H3	1.0958	1.7598		1.7678	3.9019	3.4619	4.5277	4.7371	5.6579	5.5504	6.0555	4.5222	5.0447	4.4949	2.1458	2.5331	3.2753	6.5416
H4	1.0911	1.7661	1.7678		2.7665	2.0398	3.5646	3.4272	5.1079	4.9954	5.2110	4.2594	4.7947	4.6326	2.1721	3.1051	2.7647	6.1371
C5	3.1381	3.8819	3.9019	2.7665		1.0908	1.0964	1.0956	3.1437	3.5062	2.8778	2.5447	2.7638	3.4662	2.5277	3.4894	1.5050	4.1366
H6	2.7411	3.4971	3.4619	2.0398	1.0908		1.7685	1.7651	4.1526	4.3615	3.8950	3.4945	3.7472	4.2909	2.6997	3.7788	2.1743	5.1799
H7	3.9487	4.8168	4.5277	3.5646	1.0964	1.7685		1.7605	3.4667	4.1015	3.1005	2.7631	2.5278	3.7260	3.2670	4.1344	2.1455	4.2907
H8	3.8309	4.3575	4.7371	3.4272	1.0956	1.7651	1.7605		2.8856	3.1479	2.3314	2.8612	3.1813	3.8666	3.2159	4.1071	2.1586	3.8963
C9	4.8615	5.2229	5.6579	5.1079	3.1437	4.1526	3.4667	2.8856		1.0938	1.0932	1.5308	2.1546	2.1558	3.5223	3.6719	2.5392	1.0941
H10	4.6715	4.8034	5.5504	4.9954	3.5062	4.3615	4.1015	3.1479	1.0938		1.7702	2.1700	3.0677	2.5213	3.4517	3.5173	2.7862	1.7730
H11	5.1921	5.5993	6.0555	5.2110	2.8778	3.8950	3.1005	2.3314	1.0932	1.7702		2.1847	2.5076	3.0766	4.0105	4.4053	2.8376	1.7665
C12	3.9182	4.5064	4.5222	4.2594	2.5447	3.4945	2.7631	2.8612	1.5308	2.1700	2.1847		1.0989	1.0960	2.4738	2.6199	1.5081	2.1722
H13	4.5714	5.3156	5.0447	4.7947	2.7638	3.7472	2.5278	3.1813	2.1546	3.0677	2.5076	1.0989		1.7617	3.2087	3.4180	2.1387	2.4981
H14	4.0443	4.5429	4.4949	4.6326	3.4662	4.2909	3.7260	3.8666	2.1558	2.5213	3.0766	1.0960	1.7617		2.5502	2.2230	2.1357	2.4716
C15	1.4992	2.1452	2.1458	2.1721	2.5277	2.6997	3.2670	3.2159	3.5223	3.4517	4.0105	2.4738	3.2087	2.5502		1.0914	1.3467	4.4060
H16	2.1886	2.5441	2.5331	3.1051	3.4894	3.7788	4.1344	4.1071	3.6719	3.5173	4.4053	2.6199	3.4180	2.2230	1.0914		2.0843	4.3690
C17	2.5640	3.2630	3.2753	2.7647	1.5050	2.1743	2.1455	2.1586	2.5392	2.7862	2.8376	1.5081	2.1387	2.1357	1.3467	2.0843		3.4809
H18	5.8185	6.1749	6.5416	6.1371	4.1366	5.1799	4.2907	3.8963	1.0941	1.7730	1.7665	2.1722	2.4981	2.4716	4.4060	4.3690	3.4809

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	114.395	C1	C15	C17	128.489
H2	C1	H3	106.821	H2	C1	H4	107.705
H2	C1	C15	110.549	H3	C1	H4	107.873
H3	C1	C15	110.606	H4	C1	C15	113.036
C5	C17	C12	115.243	C5	C17	C15	124.747
H6	C5	H7	107.907	H6	C5	H8	107.668
H6	C5	C17	112.804	H7	C5	H8	106.858
H7	C5	C17	110.131	H8	C5	C17	111.230
C9	C12	H13	108.930	C9	C12	H14	109.187
C9	C12	C17	113.347	H10	C9	H11	108.075
H10	C9	C12	110.426	H10	C9	H18	108.258
H11	C9	C12	111.645	H11	C9	H18	107.727
C12	C9	H18	110.588	C12	C17	C15	120.008
H13	C12	H14	106.761	H13	C12	C17	109.237
H14	C12	C17	109.168	H16	C15	C17	117.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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