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	-234.960144
Energy at 298.15K	-234.972261
HF Energy	-234.177287
Nuclear repulsion energy	238.974128

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	3211	3028	32.67
2	A	3199	3017	33.88
3	A	3191	3009	17.58
4	A	3190	3008	36.06
5	A	3183	3002	3.95
6	A	3161	2981	16.55
7	A	3157	2977	19.30
8	A	3155	2975	18.84
9	A	3104	2927	23.22
10	A	3100	2923	18.41
11	A	3095	2918	31.32
12	A	3085	2909	20.96
13	A	1760	1660	0.05
14	A	1576	1486	9.90
15	A	1564	1475	0.41
16	A	1563	1474	7.57
17	A	1560	1471	6.02
18	A	1547	1459	1.40
19	A	1545	1457	5.13
20	A	1541	1453	6.44
21	A	1472	1388	0.39
22	A	1469	1386	4.22
23	A	1462	1379	4.47
24	A	1430	1349	1.06
25	A	1377	1299	2.74
26	A	1334	1258	0.88
27	A	1270	1198	1.38
28	A	1177	1110	1.90
29	A	1134	1069	3.39
30	A	1111	1047	3.28
31	A	1096	1034	0.67
32	A	1078	1017	2.35
33	A	1053	993	7.02
34	A	1037	978	0.72
35	A	957	902	4.06
36	A	842	794	13.47
37	A	816	769	2.06
38	A	766	722	0.94
39	A	564	532	2.04
40	A	527	497	2.70
41	A	403	380	0.25
42	A	315	297	0.36
43	A	266	251	1.11
44	A	235	222	0.78
45	A	225	212	0.11
46	A	179	169	0.85
47	A	104	98	0.19
48	A	57	54	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37122.3 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 35006.3 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
0.13092	0.09493	0.06225

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	1.659	-1.295	-0.445
H2	2.341	-0.588	-0.926
H3	2.258	-2.113	-0.034
H4	1.001	-1.705	-1.216
C5	0.836	-0.617	0.655
H6	1.514	-0.250	1.437
H7	0.193	-1.362	1.131
C8	0.785	1.821	-0.069
H9	0.145	2.605	-0.484
H10	1.201	2.184	0.878
H11	1.629	1.678	-0.753
C12	-2.201	-0.714	-0.035
H13	-3.050	-0.487	0.619
H14	-2.617	-0.980	-1.014
H15	-1.697	-1.597	0.361
C16	0.021	0.541	0.138
C17	-1.291	0.471	-0.155
H18	-1.770	1.375	-0.535

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0935	1.0943	1.0936	1.5318	2.1574	2.1539	3.2585	4.1841	3.7502	2.9891	3.9252	4.8951	4.3256	3.4649	2.5287	3.4509	4.3472
H2	1.0935		1.7686	1.7685	2.1824	2.5256	3.0733	2.9934	3.9007	3.4982	2.3814	4.6302	5.6089	4.9745	4.3566	2.7909	3.8613	4.5726
H3	1.0943	1.7686		1.7737	2.1755	2.4874	2.4874	4.2014	5.1895	4.5179	3.9096	4.6738	5.5902	5.1007	4.0085	3.4754	4.3924	5.3523
H4	1.0936	1.7685	1.7737		2.1707	3.0690	2.5061	3.7147	4.4552	4.4217	3.4720	3.5539	4.6113	3.6958	3.1272	2.8000	3.3343	4.1989
C5	1.5318	2.1824	2.1755	2.1707		1.0978	1.0938	2.5446	3.4871	2.8336	2.8072	3.1166	3.8889	3.8530	2.7323	1.5078	2.5236	3.4902
H6	2.1574	2.5256	2.4874	3.0690	1.0978		1.7544	2.6626	3.7031	2.5162	2.9197	4.0231	4.6428	4.8586	3.6447	2.1307	3.3049	4.1612
H7	2.1539	3.0733	2.4874	2.5061	1.0938	1.7544		3.4538	4.2838	3.6955	3.8548	2.7406	3.3976	3.5555	2.0539	2.1534	2.6866	3.7580
C8	3.2585	2.9934	4.2014	3.7147	2.5446	2.6626	3.4538		1.0935	1.0967	1.0960	3.9175	4.5286	4.5074	4.2466	1.5057	2.4781	2.6356
H9	4.1841	3.9007	5.1895	4.4552	3.4871	3.7031	4.2838	1.0935		1.7745	1.7710	4.0892	4.5806	4.5568	4.6654	2.1596	2.5930	2.2768
H10	3.7502	3.4982	4.5179	4.4217	2.8336	2.5162	3.6955	1.0967	1.7745		1.7611	4.5616	5.0270	5.3077	4.7920	2.1541	3.1957	3.3886
H11	2.9891	2.3814	3.9096	3.4720	2.8072	2.9197	3.8548	1.0960	1.7710	1.7611		4.5728	5.3354	5.0168	4.7994	2.1623	3.2163	3.4202
C12	3.9252	4.6302	4.6738	3.5539	3.1166	4.0231	2.7406	3.9175	4.0892	4.5616	4.5728		1.0958	1.0960	1.0915	2.5578	1.4991	2.1907
H13	4.8951	5.6089	5.5902	4.6113	3.8889	4.6428	3.3976	4.5286	4.5806	5.0270	5.3354	1.0958		1.7600	1.7693	3.2737	2.1470	2.5369
H14	4.3256	4.9745	5.1007	3.6958	3.8530	4.8586	3.5555	4.5074	4.5568	5.3077	5.0168	1.0960	1.7600		1.7659	3.2559	2.1454	2.5480
H15	3.4649	4.3566	4.0085	3.1272	2.7323	3.6447	2.0539	4.2466	4.6654	4.7920	4.7994	1.0915	1.7693	1.7659		2.7518	2.1701	3.1052
C16	2.5287	2.7909	3.4754	2.8000	1.5078	2.1307	2.1534	1.5057	2.1596	2.1541	2.1623	2.5578	3.2737	3.2559	2.7518		1.3464	2.0876
C17	3.4509	3.8613	4.3924	3.3343	2.5236	3.3049	2.6866	2.4781	2.5930	3.1957	3.2163	1.4991	2.1470	2.1454	2.1701	1.3464		1.0912
H18	4.3472	4.5726	5.3523	4.1989	3.4902	4.1612	3.7580	2.6356	2.2768	3.3886	3.4202	2.1907	2.5369	2.5480	3.1052	2.0876	1.0912

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	109.146	C1	C5	H7	109.108
C1	C5	C16	112.598	H2	C1	H3	107.883
H2	C1	H4	107.923	H2	C1	C5	111.377
H3	C1	H4	108.329	H3	C1	C5	110.777
H4	C1	C5	110.434	C5	C16	C8	115.222
C5	C16	C17	124.205	H6	C5	H7	106.360
H6	C5	C16	108.699	H7	C5	C16	110.726
C8	C16	C17	120.560	H9	C8	H10	108.229
H9	C8	H11	107.967	H9	C8	C16	111.394
H10	C8	H11	106.863	H10	C8	C16	110.752
H11	C8	C16	111.453	C12	C17	C16	127.955
C12	C17	H18	114.590	H13	C12	H14	106.829
H13	C12	H15	107.977	H13	C12	C17	110.710
H14	C12	H15	107.659	H14	C12	C17	110.565
H15	C12	C17	112.857	C16	C17	H18	117.454

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)