CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-235.158289
Energy at 298.15K	-235.170372
HF Energy	-234.218377
Nuclear repulsion energy	239.392908

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3020	36.29
2	A	3174	3006	40.64
3	A	3168	3001	22.55
4	A	3164	2997	35.08
5	A	3163	2996	2.65
6	A	3137	2971	12.30
7	A	3136	2970	14.15
8	A	3131	2965	26.03
9	A	3085	2922	25.68
10	A	3077	2915	26.52
11	A	3072	2909	30.33
12	A	3061	2899	25.57
13	A	1739	1647	0.04
14	A	1557	1475	12.97
15	A	1539	1458	1.34
16	A	1538	1457	11.71
17	A	1534	1453	10.63
18	A	1524	1443	6.19
19	A	1521	1440	2.48
20	A	1516	1436	10.17
21	A	1451	1374	0.61
22	A	1447	1371	8.27
23	A	1441	1365	9.09
24	A	1408	1334	1.07
25	A	1359	1287	1.19
26	A	1319	1250	0.85
27	A	1254	1188	1.24
28	A	1162	1101	1.77
29	A	1117	1058	3.60
30	A	1099	1041	2.55
31	A	1077	1020	0.34
32	A	1057	1001	2.07
33	A	1042	986	8.18
34	A	1027	972	1.04
35	A	945	895	4.73
36	A	819	775	16.65
37	A	806	764	3.17
38	A	761	721	1.06
39	A	560	531	2.85
40	A	524	496	2.71
41	A	396	375	0.25
42	A	312	295	0.49
43	A	263	249	1.42
44	A	226	214	1.09
45	A	220	209	0.17
46	A	180	171	0.88
47	A	105	99	0.19
48	A	60	56	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36729.5 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34786.6 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=FULL/6-311G*

A	B	C
0.12837	0.09756	0.06283

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.402	-1.487	-0.457
H2	2.042	-0.902	-1.121
H3	1.996	-2.316	-0.062
H4	0.590	-1.903	-1.058
C5	0.840	-0.616	0.672
H6	1.665	-0.260	1.300
H7	0.202	-1.221	1.321
C8	0.913	1.812	-0.101
H9	0.331	2.604	-0.575
H10	1.315	2.198	0.842
H11	1.773	1.591	-0.744
C12	-2.171	-0.600	0.001
H13	-3.000	-0.337	0.667
H14	-2.614	-0.874	-0.962
H15	-1.684	-1.488	0.405
C16	0.085	0.577	0.138
C17	-1.227	0.555	-0.161
H18	-1.669	1.465	-0.568

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0927	1.0936	1.0923	1.5326	2.1591	2.1611	3.3540	4.2314	3.9090	3.1140	3.7096	4.6858	4.0938	3.2041	2.5199	3.3421	4.2611
H2	1.0927		1.7673	1.7644	2.1776	2.5329	3.0744	3.1112	3.9399	3.7414	2.5361	4.3703	5.3789	4.6590	4.0691	2.7574	3.7058	4.4360
H3	1.0936	1.7673		1.7714	2.1832	2.4890	2.5160	4.2679	5.2203	4.6547	3.9728	4.5070	5.4226	4.9136	3.8011	3.4735	4.3177	5.2900
H4	1.0923	1.7644	1.7714		2.1713	3.0687	2.5055	3.8500	4.5411	4.5783	3.7024	3.2321	4.2798	3.3674	2.7364	2.8000	3.1863	4.0855
C5	1.5326	2.1776	2.1832	2.1713		1.0959	1.0933	2.5488	3.4909	2.8590	2.7828	3.0853	3.8502	3.8302	2.6846	1.5098	2.5178	3.4876
H6	2.1591	2.5329	2.4890	3.0687	1.0959		1.7509	2.6111	3.6741	2.5247	2.7589	4.0643	4.7082	4.8790	3.6783	2.1323	3.3409	4.1923
H7	2.1611	3.0744	2.5160	2.5055	1.0933	1.7509		3.4247	4.2721	3.6280	3.8262	2.7859	3.3858	3.6422	2.1143	2.1563	2.7192	3.7797
C8	3.3540	3.1112	4.2679	3.8500	2.5488	2.6111	3.4247		1.0922	1.0955	1.0953	3.9168	4.5296	4.5163	4.2301	1.5056	2.4830	2.6465
H9	4.2314	3.9399	5.2203	4.5411	3.4909	3.6741	4.2721	1.0922		1.7726	1.7704	4.1061	4.6135	4.5739	4.6659	2.1629	2.6077	2.3010
H10	3.9090	3.7414	4.6547	4.5783	2.8590	2.5247	3.6280	1.0955	1.7726		1.7588	4.5484	5.0071	5.3036	4.7724	2.1530	3.1886	3.3799
H11	3.1140	2.5361	3.9728	3.7024	2.7828	2.7589	3.8262	1.0953	1.7704	1.7588		4.5725	5.3366	5.0366	4.7698	2.1569	3.2268	3.4478
C12	3.7096	4.3703	4.5070	3.2321	3.0853	4.0643	2.7859	3.9168	4.1061	4.5484	4.5725		1.0947	1.0947	1.0901	2.5486	1.5003	2.2005
H13	4.6858	5.3789	5.4226	4.2798	3.8502	4.7082	3.3858	4.5296	4.6135	5.0071	5.3366	1.0947		1.7571	1.7674	3.2605	2.1495	2.5579
H14	4.0938	4.6590	4.9136	3.3674	3.8302	4.8790	3.6422	4.5163	4.5739	5.3036	5.0366	1.0947	1.7571		1.7634	3.2560	2.1463	2.5536
H15	3.2041	4.0691	3.8011	2.7364	2.6846	3.6783	2.1143	4.2301	4.6659	4.7724	4.7698	1.0901	1.7674	1.7634		2.7329	2.1685	3.1095
C16	2.5199	2.7574	3.4735	2.8000	1.5098	2.1323	2.1563	1.5056	2.1629	2.1530	2.1569	2.5486	3.2605	3.2560	2.7329		1.3460	2.0884
C17	3.3421	3.7058	4.3177	3.1863	2.5178	3.3409	2.7192	2.4830	2.6077	3.1886	3.2268	1.5003	2.1495	2.1463	2.1685	1.3460		1.0906
H18	4.2611	4.4360	5.2900	4.0855	3.4876	4.1923	3.7797	2.6465	2.3010	3.3799	3.4478	2.2005	2.5579	2.5536	3.1095	2.0884	1.0906

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	109.331	C1	C5	H7	109.638
C1	C5	C16	111.837	H2	C1	H3	107.876
H2	C1	H4	107.709	H2	C1	C5	110.976
H3	C1	H4	108.265	H3	C1	C5	111.378
H4	C1	C5	110.501	C5	C16	C8	115.399
C5	C16	C17	123.572	H6	C5	H7	106.226
H6	C5	C16	108.794	H7	C5	C16	110.843
C8	C16	C17	120.986	H9	C8	H10	108.242
H9	C8	H11	108.059	H9	C8	C16	111.748
H10	C8	H11	106.794	H10	C8	C16	110.743
H11	C8	C16	111.067	C12	C17	C16	127.033
C12	C17	H18	115.365	H13	C12	H14	106.743
H13	C12	H15	107.985	H13	C12	C17	110.887
H14	C12	H15	107.628	H14	C12	C17	110.630
H15	C12	C17	112.719	C16	C17	H18	117.602

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=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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