CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-235.544901
Energy at 298.15K
HF Energy	-235.277740
Nuclear repulsion energy	236.793400

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 B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3021	41.27
2	A	3172	3010	34.08
3	A	3160	2998	34.57
4	A	3158	2996	6.51
5	A	3153	2992	37.63
6	A	3120	2960	29.27
7	A	3116	2956	23.00
8	A	3106	2947	14.98
9	A	3081	2923	27.61
10	A	3070	2913	13.03
11	A	3067	2909	48.68
12	A	3050	2894	33.93
13	A	1759	1669	1.13
14	A	1559	1479	2.20
15	A	1554	1474	9.38
16	A	1549	1469	2.51
17	A	1540	1461	11.11
18	A	1540	1461	3.84
19	A	1534	1455	2.41
20	A	1527	1448	0.46
21	A	1469	1394	4.00
22	A	1462	1387	0.77
23	A	1453	1379	1.12
24	A	1415	1342	1.80
25	A	1391	1320	5.57
26	A	1317	1250	0.14
27	A	1261	1197	3.92
28	A	1168	1109	5.10
29	A	1123	1066	7.21
30	A	1114	1056	1.62
31	A	1086	1031	0.72
32	A	1072	1017	0.43
33	A	1036	983	3.27
34	A	1012	961	6.42
35	A	949	900	0.91
36	A	863	819	11.46
37	A	805	763	1.68
38	A	765	725	1.59
39	A	558	529	3.91
40	A	495	470	2.43
41	A	406	385	0.40
42	A	321	304	0.42
43	A	315	299	0.39
44	A	241	229	0.11
45	A	192	182	0.74
46	A	127	121	0.15
47	A	111	105	0.68
48	A	57	54	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36791.7 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 34904.3 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.20641	0.06732	0.05702

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.534	-0.326	0.253
H2	-2.854	-0.832	1.171
H3	-3.224	-0.640	-0.538
H4	-2.663	0.748	0.404
C5	-0.073	1.593	-0.065
H6	-1.085	1.993	0.009
H7	0.419	2.078	-0.915
H8	0.472	1.900	0.835
C9	2.343	-0.329	0.549
H10	1.992	-0.796	1.474
H11	2.545	0.725	0.760
C12	1.304	-0.495	-0.570
H13	1.688	-0.017	-1.481
H14	1.189	-1.560	-0.798
C15	-1.121	-0.706	-0.093
H16	-0.973	-1.776	-0.242
C17	-0.051	0.092	-0.233
H18	3.291	-0.798	0.269

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0960	1.0960	1.0913	3.1362	2.7449	3.9827	3.7851	4.8859	4.7111	5.2117	3.9288	4.5744	4.0610	1.5032	2.1874	2.5648	5.8439
H2	1.0960		1.7592	1.7660	3.8904	3.5295	4.8506	4.3167	5.2578	4.8551	5.6341	4.5198	5.3218	4.5555	2.1480	2.5346	3.2683	6.2103
H3	1.0960	1.7592		1.7688	3.8909	3.4364	4.5613	4.6903	5.6809	5.5928	6.0695	4.5307	5.0405	4.5160	2.1505	2.5389	3.2714	6.5667
H4	1.0913	1.7660	1.7688		2.7641	2.0485	3.6068	3.3675	5.1223	5.0193	5.2206	4.2696	4.8028	4.6487	2.1761	3.1049	2.7675	6.1525
C5	3.1362	3.8904	3.8909	2.7641		1.0909	1.0960	1.0957	3.1475	3.5124	2.8794	2.5519	2.7747	3.4747	2.5264	3.4910	1.5100	4.1406
H6	2.7449	3.5295	3.4364	2.0485	1.0909		1.7676	1.7651	4.1756	4.4039	3.9186	3.4980	3.7351	4.2955	2.7011	3.7788	2.1776	5.1971
H7	3.9827	4.8506	4.5613	3.6068	1.0960	1.7676		1.7597	3.4111	4.0544	3.0260	2.7429	2.5136	3.7205	3.2861	4.1522	2.1513	4.2332
H8	3.7851	4.3167	4.6903	3.3675	1.0957	1.7651	1.7597		2.9241	3.1603	2.3847	2.8988	3.2428	3.8928	3.1921	4.0935	2.1635	3.9431
C9	4.8859	5.2578	5.6809	5.1223	3.1475	4.1756	3.4111	2.9241		1.0939	1.0935	1.5356	2.1553	2.1589	3.5434	3.7031	2.5530	1.0942
H10	4.7111	4.8551	5.5928	5.0193	3.5124	4.4039	4.0544	3.1603	1.0939		1.7691	2.1767	3.0703	2.5272	3.4863	3.5625	2.8059	1.7715
H11	5.2117	5.6341	6.0695	5.2206	2.8794	3.9186	3.0260	2.3847	1.0935	1.7691		2.1904	2.5111	3.0801	4.0275	4.4311	2.8505	1.7654
C12	3.9288	4.5198	4.5307	4.2696	2.5519	3.4980	2.7429	2.8988	1.5356	2.1767	2.1904		1.0983	1.0950	2.4807	2.6326	1.5145	2.1776
H13	4.5744	5.3218	5.0405	4.8028	2.7747	3.7351	2.5136	3.2428	2.1553	3.0703	2.5111	1.0983		1.7596	3.2083	3.4216	2.1427	2.4980
H14	4.0610	4.5555	4.5160	4.6487	3.4747	4.2955	3.7205	3.8928	2.1589	2.5272	3.0801	1.0950	1.7596		2.5625	2.2430	2.1419	2.4767
C15	1.5032	2.1480	2.1505	2.1761	2.5264	2.7011	3.2861	3.1921	3.5434	3.4863	4.0275	2.4807	3.2083	2.5625		1.0903	1.3429	4.4279
H16	2.1874	2.5346	2.5389	3.1049	3.4910	3.7788	4.1522	4.0935	3.7031	3.5625	4.4311	2.6326	3.4216	2.2430	1.0903		2.0833	4.4038
C17	2.5648	3.2683	3.2714	2.7675	1.5100	2.1776	2.1513	2.1635	2.5530	2.8059	2.8505	1.5145	2.1427	2.1419	1.3429	2.0833		3.4942
H18	5.8439	6.2103	6.5667	6.1525	4.1406	5.1971	4.2332	3.9431	1.0942	1.7715	1.7654	2.1776	2.4980	2.4767	4.4279	4.4038	3.4942

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	114.060	C1	C15	C17	128.531
H2	C1	H3	106.753	H2	C1	H4	107.682
H2	C1	C15	110.483	H3	C1	H4	107.928
H3	C1	C15	110.682	H4	C1	C15	113.057
C5	C17	C12	115.078	C5	C17	C15	124.542
H6	C5	H7	107.861	H6	C5	H8	107.658
H6	C5	C17	112.716	H7	C5	H8	106.817
H7	C5	C17	110.274	H8	C5	C17	111.268
C9	C12	H13	108.688	C9	C12	H14	109.153
C9	C12	C17	113.649	H10	C9	H11	107.948
H10	C9	C12	110.621	H10	C9	H18	108.119
H11	C9	C12	111.735	H11	C9	H18	107.599
C12	C9	H18	110.677	C12	C17	C15	120.378
H13	C12	H14	106.690	H13	C12	C17	109.151
H14	C12	C17	109.276	H16	C15	C17	117.410

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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