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	-234.636010
Energy at 298.15K	-234.648110
HF Energy	-234.083934
Nuclear repulsion energy	236.432720

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	3154	3018	59.63
2	A	3146	3010	50.52
3	A	3141	3005	31.93
4	A	3136	3001	23.99
5	A	3131	2996	7.59
6	A	3110	2976	25.88
7	A	3107	2973	30.74
8	A	3098	2964	19.84
9	A	3056	2924	25.91
10	A	3049	2918	18.53
11	A	3046	2915	46.36
12	A	3039	2908	26.14
13	A	1726	1651	0.05
14	A	1582	1514	10.46
15	A	1575	1507	5.82
16	A	1573	1505	0.21
17	A	1572	1504	5.51
18	A	1559	1492	0.15
19	A	1556	1489	5.72
20	A	1551	1484	7.33
21	A	1486	1422	1.12
22	A	1485	1420	5.66
23	A	1476	1412	3.94
24	A	1429	1367	1.48
25	A	1399	1339	2.27
26	A	1341	1283	0.82
27	A	1271	1216	1.61
28	A	1179	1128	1.62
29	A	1144	1095	3.03
30	A	1117	1069	0.04
31	A	1107	1059	3.95
32	A	1091	1044	6.53
33	A	1060	1014	3.03
34	A	1023	979	0.33
35	A	951	910	3.48
36	A	845	808	15.09
37	A	819	783	2.29
38	A	748	716	0.72
39	A	571	547	2.63
40	A	531	508	2.48
41	A	404	387	0.22
42	A	313	300	0.31
43	A	262	251	1.04
44	A	235	225	1.17
45	A	218	209	0.07
46	A	174	166	0.72
47	A	91	87	0.16
48	A	54	51	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36865.6 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 35273.0 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
0.12856	0.09219	0.06060

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	1.583	-1.395	-0.454
H2	2.232	-0.733	-1.045
H3	2.204	-2.198	-0.034
H4	0.846	-1.844	-1.134
C5	0.862	-0.603	0.671
H6	1.613	-0.212	1.378
H7	0.225	-1.290	1.247
C8	0.819	1.860	-0.089
H9	0.175	2.636	-0.526
H10	1.229	2.246	0.859
H11	1.669	1.699	-0.771
C12	-2.201	-0.704	-0.017
H13	-3.047	-0.477	0.649
H14	-2.622	-0.993	-0.993
H15	-1.676	-1.578	0.389
C16	0.040	0.570	0.139
C17	-1.284	0.497	-0.161
H18	-1.769	1.397	-0.555

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0993	1.0994	1.0990	1.5532	2.1809	2.1792	3.3633	4.2704	3.8861	3.1108	3.8709	4.8476	4.2585	3.3718	2.5675	3.4475	4.3632
H2	1.0993		1.7808	1.7785	2.1996	2.5546	3.0971	3.1041	3.9812	3.6748	2.5110	4.5502	5.5502	4.8611	4.2482	2.8113	3.8285	4.5587
H3	1.0994	1.7808		1.7842	2.2008	2.5079	2.5265	4.2889	5.2663	4.6367	4.0021	4.6517	5.5688	5.0664	3.9528	3.5182	4.4104	5.3837
H4	1.0990	1.7785	1.7842		2.1906	3.0923	2.5224	3.8487	4.5703	4.5651	3.6549	3.4387	4.4946	3.5732	2.9583	2.8451	3.3107	4.2035
C5	1.5532	2.1996	2.2008	2.1906		1.1028	1.1000	2.5780	3.5212	2.8782	2.8331	3.1412	3.9119	3.8811	2.7343	1.5280	2.5515	3.5251
H6	2.1809	2.5546	2.5079	3.0923	1.1028		1.7623	2.6596	3.7154	2.5409	2.8755	4.0908	4.7247	4.9161	3.6968	2.1493	3.3563	4.2145
H7	2.1792	3.0971	2.5265	2.5224	1.1000	1.7623		3.4731	4.3088	3.6959	3.8845	2.7981	3.4251	3.6354	2.1063	2.1732	2.7305	3.8008
C8	3.3633	3.1041	4.2889	3.8487	2.5780	2.6596	3.4731		1.0994	1.1016	1.1015	3.9625	4.5779	4.5609	4.2757	1.5243	2.5079	2.6705
H9	4.2704	3.9812	5.2663	4.5703	3.5212	3.7154	4.3088	1.0994		1.7834	1.7804	4.1307	4.6324	4.6059	4.6938	2.1750	2.6157	2.3060
H10	3.8861	3.6748	4.6367	4.5651	2.8782	2.5409	3.6959	1.1016	1.7834		1.7741	4.6076	5.0737	5.3616	4.8254	2.1768	3.2270	3.4214
H11	3.1108	2.5110	4.0021	3.6549	2.8331	2.8755	3.8845	1.1015	1.7804	1.7741		4.6169	5.3845	5.0704	4.8247	2.1805	3.2464	3.4580
C12	3.8709	4.5502	4.6517	3.4387	3.1412	4.0908	2.7981	3.9625	4.1307	4.6076	4.6169		1.1010	1.1012	1.0977	2.5826	1.5174	2.2111
H13	4.8476	5.5502	5.5688	4.4946	3.9119	4.7247	3.4251	4.5779	4.6324	5.0737	5.3845	1.1010		1.7726	1.7777	3.2999	2.1707	2.5679
H14	4.2585	4.8611	5.0664	3.5732	3.8811	4.9161	3.6354	4.5609	4.6059	5.3616	5.0704	1.1012	1.7726		1.7742	3.2882	2.1682	2.5749
H15	3.3718	4.2482	3.9528	2.9583	2.7343	3.6968	2.1063	4.2757	4.6938	4.8254	4.8247	1.0977	1.7777	1.7742		2.7614	2.1824	3.1228
C16	2.5675	2.8113	3.5182	2.8451	1.5280	2.1493	2.1732	1.5243	2.1750	2.1768	2.1805	2.5826	3.2999	3.2882	2.7614		1.3601	2.1068
C17	3.4475	3.8285	4.4104	3.3107	2.5515	3.3563	2.7305	2.5079	2.6157	3.2270	3.2464	1.5174	2.1707	2.1682	2.1824	1.3601		1.0955
H18	4.3632	4.5587	5.3837	4.2035	3.5251	4.2145	3.8008	2.6705	2.3060	3.4214	3.4580	2.2111	2.5679	2.5749	3.1228	2.1068	1.0955

picture of (Z)-3-methylpent-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.226	C1	C5	H7	109.249
C1	C5	C16	112.875	H2	C1	H3	108.180
H2	C1	H4	108.005	H2	C1	C5	110.886
H3	C1	H4	108.505	H3	C1	C5	110.977
H4	C1	C5	110.192	C5	C16	C8	115.261
C5	C16	C17	124.021	H6	C5	H7	106.266
H6	C5	C16	108.489	H7	C5	C16	110.511
C8	C16	C17	120.689	H9	C8	H10	108.249
H9	C8	H11	107.990	H9	C8	C16	110.953
H10	C8	H11	107.275	H10	C8	C16	110.962
H11	C8	C16	111.261	C12	C17	C16	127.584
C12	C17	H18	114.643	H13	C12	H14	107.205
H13	C12	H15	107.907	H13	C12	C17	110.996
H14	C12	H15	107.586	H14	C12	C17	110.793
H15	C12	C17	112.146	C16	C17	H18	117.773

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

States and conformations

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