CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-40.346242
Energy at 298.15K	-40.358134
HF Energy	-39.802702
Nuclear repulsion energy	130.935272

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3017	62.20
2	A	3078	3004	56.06
3	A	3070	2996	45.36
4	A	3067	2994	4.01
5	A	3067	2993	65.69
6	A	3044	2971	35.68
7	A	3043	2970	35.84
8	A	3021	2948	17.22
9	A	2963	2892	18.65
10	A	2961	2890	60.87
11	A	2958	2887	33.62
12	A	2952	2881	54.25
13	A	1670	1629	1.52
14	A	1538	1501	0.64
15	A	1532	1495	12.39
16	A	1525	1488	8.33
17	A	1523	1486	4.99
18	A	1516	1479	3.86
19	A	1503	1467	11.10
20	A	1500	1464	0.57
21	A	1460	1425	7.30
22	A	1449	1414	1.77
23	A	1443	1408	4.32
24	A	1397	1364	0.52
25	A	1373	1340	3.77
26	A	1295	1264	0.31
27	A	1250	1220	1.79
28	A	1156	1128	3.28
29	A	1107	1080	6.37
30	A	1100	1074	2.59
31	A	1071	1045	0.65
32	A	1049	1024	1.63
33	A	1028	1003	1.43
34	A	992	968	5.51
35	A	928	906	1.53
36	A	803	783	12.48
37	A	779	760	6.00
38	A	735	717	1.86
39	A	543	530	4.66
40	A	473	462	3.88
41	A	393	384	0.24
42	A	300	292	0.30
43	A	296	289	0.48
44	A	235	230	0.04
45	A	180	176	1.72
46	A	124	121	0.08
47	A	80	78	0.12
48	A	64	63	0.27

Unscaled Zero Point Vibrational Energy (zpe) 35859.8 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 34999.2 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 MP2/CEP-121G

A	B	C
0.20396	0.06469	0.05497

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.594	-0.301	0.255
H2	-2.969	-0.849	1.138
H3	-3.287	-0.508	-0.581
H4	-2.644	0.775	0.485
C5	-0.068	1.587	-0.116
H6	-1.064	2.011	-0.319
H7	0.641	2.030	-0.839
H8	0.242	1.914	0.894
C9	2.387	-0.278	0.547
H10	2.016	-0.622	1.528
H11	2.600	0.803	0.617
C12	1.317	-0.577	-0.561
H13	1.686	-0.187	-1.531
H14	1.197	-1.671	-0.665
C15	-1.166	-0.749	-0.087
H16	-1.035	-1.833	-0.218
C17	-0.055	0.050	-0.247
H18	3.335	-0.799	0.328

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1048	1.1055	1.1011	3.1757	2.8309	4.1351	3.6547	4.9898	4.7941	5.3222	4.0055	4.6399	4.1353	1.5355	2.2365	2.6118	5.9502
H2	1.1048		1.7815	1.7809	3.9906	3.7322	5.0231	4.2431	5.4184	5.0056	5.8317	4.6187	5.4069	4.6133	2.1820	2.5583	3.3489	6.3554
H3	1.1055	1.7815		1.7877	3.8688	3.3695	4.6839	4.5270	5.7895	5.7087	6.1487	4.6050	5.0735	4.6335	2.1910	2.6378	3.2966	6.6900
H4	1.1011	1.7809	1.7877		2.7666	2.1602	3.7571	3.1288	5.1397	4.9756	5.2449	4.3138	4.8719	4.6963	2.1981	3.1434	2.7853	6.1838
C5	3.1757	3.9906	3.8688	2.7666		1.1010	1.1050	1.1059	3.1534	3.4541	2.8756	2.6074	2.8680	3.5377	2.5813	3.5556	1.5423	4.1795
H6	2.8309	3.7322	3.3695	2.1602	1.1010		1.7830	1.7844	4.2301	4.4533	3.9694	3.5247	3.7233	4.3342	2.7709	3.8448	2.2056	5.2592
H7	4.1351	5.0231	4.6839	3.7571	1.1050	1.7830		1.7818	3.2083	3.8118	2.7315	2.7072	2.5466	3.7464	3.3990	4.2566	2.1806	4.0766
H8	3.6547	4.2431	4.5270	3.1288	1.1059	1.7844	1.7818		3.0863	3.1598	2.6212	3.0782	3.5184	4.0239	3.1676	4.1116	2.2049	4.1528
C9	4.9898	5.4184	5.7895	5.1397	3.1534	4.2301	3.2083	3.0863		1.1042	1.1036	1.5684	2.1947	2.1961	3.6396	3.8359	2.5887	1.1036
H10	4.7941	5.0056	5.7087	4.9756	3.4541	4.4533	3.8118	3.1598	1.1042		1.7892	2.2035	3.1078	2.5651	3.5712	3.7186	2.8098	1.7917
H11	5.3222	5.8317	6.1487	5.2449	2.8756	3.9694	2.7315	2.6212	1.1036	1.7892		2.2213	2.5352	3.1189	4.1332	4.5669	2.8915	1.7860
C12	4.0055	4.6187	4.6050	4.3138	2.6074	3.5247	2.7072	3.0782	1.5684	2.2035	2.2213		1.1088	1.1056	2.5341	2.6891	1.5416	2.2153
H13	4.6399	5.4069	5.0735	4.8719	2.8680	3.7233	2.5466	3.5184	2.1947	3.1078	2.5352	1.1088		1.7866	3.2462	3.4412	2.1771	2.5586
H14	4.1353	4.6133	4.6335	4.6963	3.5377	4.3342	3.7464	4.0239	2.1961	2.5651	3.1189	1.1056	1.7866		2.6019	2.2827	2.1695	2.5124
C15	1.5355	2.1820	2.1910	2.1981	2.5813	2.7709	3.3990	3.1676	3.6396	3.5712	4.1332	2.5341	3.2462	2.6019		1.0998	1.3776	4.5199
H16	2.2365	2.5583	2.6378	3.1434	3.5556	3.8448	4.2566	4.1116	3.8359	3.7186	4.5669	2.6891	3.4412	2.2827	1.0998		2.1232	4.5235
C17	2.6118	3.3489	3.2966	2.7853	1.5423	2.2056	2.1806	2.2049	2.5887	2.8098	2.8915	1.5416	2.1771	2.1695	1.3776	2.1232		3.5416
H18	5.9502	6.3554	6.6900	6.1838	4.1795	5.2592	4.0766	4.1528	1.1036	1.7917	1.7860	2.2153	2.5586	2.5124	4.5199	4.5235	3.5416

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	115.130	C1	C15	C17	127.340
H2	C1	H3	107.412	H2	C1	H4	107.671
H2	C1	C15	110.401	H3	C1	H4	108.216
H3	C1	C15	111.069	H4	C1	C15	111.897
C5	C17	C12	115.450	C5	C17	C15	124.173
H6	C5	H7	107.842	H6	C5	H8	107.903
H6	C5	C17	112.028	H7	C5	H8	107.395
H7	C5	C17	109.813	H8	C5	C17	111.671
C9	C12	H13	108.911	C9	C12	H14	109.203
C9	C12	C17	112.690	H10	C9	H11	108.278
H10	C9	C12	109.854	H10	C9	H18	108.495
H11	C9	C12	111.281	H11	C9	H18	108.033
C12	C9	H18	110.812	C12	C17	C15	120.373
H13	C12	H14	107.570	H13	C12	C17	109.371
H14	C12	C17	108.965	H16	C15	C17	117.530

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/CEP-121G

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/CEP-121G

States and conformations

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