CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-235.045237
Energy at 298.15K	-235.057280
HF Energy	-234.177657
Nuclear repulsion energy	237.070928

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3014	33.62
2	A	3197	3000	27.74
3	A	3185	2988	33.81
4	A	3182	2986	7.48
5	A	3180	2984	32.36
6	A	3152	2958	28.30
7	A	3151	2956	16.16
8	A	3132	2939	13.72
9	A	3103	2911	23.24
10	A	3096	2905	12.58
11	A	3093	2902	34.53
12	A	3078	2888	29.00
13	A	1807	1696	0.87
14	A	1569	1472	2.71
15	A	1565	1469	12.88
16	A	1562	1466	2.16
17	A	1554	1458	9.50
18	A	1552	1456	5.32
19	A	1545	1450	5.18
20	A	1540	1445	0.59
21	A	1484	1393	6.58
22	A	1480	1389	1.20
23	A	1469	1379	2.91
24	A	1430	1341	1.16
25	A	1413	1326	2.51
26	A	1329	1247	0.19
27	A	1279	1200	2.76
28	A	1183	1110	3.68
29	A	1137	1067	4.92
30	A	1126	1057	3.43
31	A	1098	1030	0.87
32	A	1080	1013	0.73
33	A	1053	988	2.74
34	A	1027	964	5.84
35	A	964	905	0.70
36	A	866	812	12.44
37	A	811	761	2.03
38	A	776	728	1.37
39	A	562	527	3.98
40	A	498	467	2.69
41	A	415	389	0.33
42	A	323	303	0.24
43	A	317	298	0.51
44	A	248	233	0.11
45	A	191	179	0.87
46	A	110	103	0.36
47	A	94	88	0.24
48	A	65	61	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37141.5 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 34849.9 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 MP3=FULL/6-31G*

A	B	C
0.20809	0.06749	0.05722

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.530	-0.322	0.254
H2	-2.847	-0.829	1.173
H3	-3.220	-0.634	-0.539
H4	-2.654	0.752	0.406
C5	-0.069	1.591	-0.066
H6	-1.081	1.993	-0.001
H7	0.432	2.072	-0.915
H8	0.471	1.894	0.839
C9	2.334	-0.327	0.552
H10	1.973	-0.788	1.477
H11	2.537	0.728	0.755
C12	1.302	-0.498	-0.570
H13	1.686	-0.022	-1.482
H14	1.185	-1.564	-0.794
C15	-1.119	-0.706	-0.094
H16	-0.973	-1.777	-0.242
C17	-0.050	0.091	-0.236
H18	3.282	-0.803	0.279

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0963	1.0963	1.0919	3.1337	2.7430	3.9837	3.7762	4.8730	4.6894	5.1990	3.9238	4.5698	4.0555	1.5033	2.1884	2.5611	5.8315
H2	1.0963		1.7625	1.7677	3.8873	3.5299	4.8503	4.3055	5.2423	4.8302	5.6205	4.5128	5.3156	4.5469	2.1465	2.5330	3.2640	6.1938
H3	1.0963	1.7625		1.7705	3.8865	3.4300	4.5607	4.6811	5.6683	5.5727	6.0560	4.5246	5.0338	4.5100	2.1492	2.5391	3.2657	6.5551
H4	1.0919	1.7677	1.7705		2.7581	2.0439	3.6064	3.3548	5.1049	4.9923	5.2023	4.2619	4.7958	4.6416	2.1751	3.1053	2.7614	6.1367
C5	3.1337	3.8873	3.8865	2.7581		1.0914	1.0965	1.0962	3.1361	3.4943	2.8653	2.5492	2.7729	3.4728	2.5257	3.4919	1.5096	4.1322
H6	2.7430	3.5299	3.4300	2.0439	1.0914		1.7696	1.7679	4.1659	4.3873	3.9071	3.4946	3.7304	4.2923	2.7009	3.7797	2.1762	5.1896
H7	3.9837	4.8503	4.5607	3.6064	1.0965	1.7696		1.7630	3.3948	4.0341	3.0044	2.7352	2.5059	3.7153	3.2855	4.1521	2.1486	4.2201
H8	3.7762	4.3055	4.6811	3.3548	1.0962	1.7679	1.7630		2.9130	3.1392	2.3733	2.8974	3.2456	3.8903	3.1868	4.0900	2.1623	3.9348
C9	4.8730	5.2423	5.6683	5.1049	3.1361	4.1659	3.3948	2.9130		1.0946	1.0943	1.5330	2.1564	2.1587	3.5327	3.6964	2.5455	1.0947
H10	4.6894	4.8302	5.5727	4.9923	3.4943	4.3873	4.0341	3.1392	1.0946		1.7713	2.1729	3.0703	2.5261	3.4688	3.5510	2.7929	1.7740
H11	5.1990	5.6205	6.0560	5.2023	2.8653	3.9071	3.0044	2.3733	1.0943	1.7713		2.1872	2.5089	3.0796	4.0178	4.4260	2.8430	1.7679
C12	3.9238	4.5128	4.5246	4.2619	2.5492	3.4946	2.7352	2.8974	1.5330	2.1729	2.1872		1.0989	1.0958	2.4761	2.6303	1.5128	2.1749
H13	4.5698	5.3156	5.0338	4.7958	2.7729	3.7304	2.5059	3.2456	2.1564	3.0703	2.5089	1.0989		1.7615	3.2039	3.4190	2.1408	2.5014
H14	4.0555	4.5469	4.5100	4.6416	3.4728	4.2923	3.7153	3.8903	2.1587	2.5261	3.0796	1.0958	1.7615		2.5568	2.2377	2.1400	2.4749
C15	1.5033	2.1465	2.1492	2.1751	2.5257	2.7009	3.2855	3.1868	3.5327	3.4688	4.0178	2.4761	3.2039	2.5568		1.0914	1.3405	4.4171
H16	2.1884	2.5330	2.5391	3.1053	3.4919	3.7797	4.1521	4.0900	3.6964	3.5510	4.4260	2.6303	3.4190	2.2377	1.0914		2.0836	4.3952
C17	2.5611	3.2640	3.2657	2.7614	1.5096	2.1762	2.1486	2.1623	2.5455	2.7929	2.8430	1.5128	2.1408	2.1400	1.3405	2.0836		3.4880
H18	5.8315	6.1938	6.5551	6.1367	4.1322	5.1896	4.2201	3.9348	1.0947	1.7740	1.7679	2.1749	2.5014	2.4749	4.4171	4.3952	3.4880

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	114.066	C1	C15	C17	128.382
H2	C1	H3	106.999	H2	C1	H4	107.771
H2	C1	C15	110.341	H3	C1	H4	108.022
H3	C1	C15	110.554	H4	C1	C15	112.927
C5	C17	C12	115.013	C5	C17	C15	124.689
H6	C5	H7	107.959	H6	C5	H8	107.828
H6	C5	C17	112.590	H7	C5	H8	107.028
H7	C5	C17	110.056	H8	C5	C17	111.164
C9	C12	H13	108.918	C9	C12	H14	109.276
C9	C12	C17	113.384	H10	C9	H11	108.038
H10	C9	C12	110.462	H10	C9	H18	108.247
H11	C9	C12	111.626	H11	C9	H18	107.735
C12	C9	H18	110.609	C12	C17	C15	120.292
H13	C12	H14	106.765	H13	C12	C17	109.083
H14	C12	C17	109.201	H16	C15	C17	117.551

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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