CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-235.160624
Energy at 298.15K	-235.172668
HF Energy	-234.200828
Nuclear repulsion energy	237.383510

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3021	42.64
2	A	3230	3009	28.02
3	A	3218	2998	9.66
4	A	3212	2993	35.66
5	A	3208	2988	38.38
6	A	3182	2965	43.39
7	A	3182	2964	1.74
8	A	3166	2949	14.11
9	A	3125	2911	26.09
10	A	3122	2908	28.43
11	A	3119	2906	38.24
12	A	3104	2892	34.37
13	A	1795	1672	1.68
14	A	1561	1454	2.01
15	A	1558	1451	13.55
16	A	1553	1447	1.36
17	A	1545	1439	9.04
18	A	1544	1438	7.05
19	A	1534	1429	5.66
20	A	1531	1426	0.37
21	A	1477	1376	4.92
22	A	1475	1374	1.12
23	A	1464	1364	2.69
24	A	1422	1325	1.25
25	A	1408	1312	3.44
26	A	1322	1231	0.23
27	A	1276	1189	2.76
28	A	1177	1097	4.28
29	A	1133	1055	4.72
30	A	1122	1046	1.88
31	A	1087	1013	2.43
32	A	1073	999	2.40
33	A	1050	978	1.77
34	A	1021	951	5.18
35	A	960	895	1.09
36	A	858	799	12.99
37	A	807	752	1.59
38	A	773	720	1.24
39	A	557	519	4.28
40	A	492	459	3.67
41	A	411	383	0.21
42	A	319	297	0.38
43	A	314	292	0.40
44	A	245	228	0.09
45	A	188	175	1.29
46	A	110	102	0.54
47	A	87	81	0.17
48	A	75	70	0.14

Unscaled Zero Point Vibrational Energy (zpe) 37215.6 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 34670.1 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/6-31+G**

A	B	C
0.20974	0.06746	0.05723

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.532	-0.317	0.254
H2	-2.849	-0.818	1.169
H3	-3.218	-0.625	-0.535
H4	-2.650	0.753	0.405
C5	-0.066	1.588	-0.070
H6	-1.072	1.990	-0.010
H7	0.437	2.062	-0.914
H8	0.469	1.889	0.832
C9	2.335	-0.322	0.549
H10	1.978	-0.767	1.477
H11	2.540	0.731	0.738
C12	1.301	-0.505	-0.566
H13	1.681	-0.039	-1.479
H14	1.182	-1.568	-0.777
C15	-1.122	-0.707	-0.092
H16	-0.978	-1.772	-0.239
C17	-0.050	0.088	-0.234
H18	3.276	-0.800	0.281

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0903	1.0904	1.0862	3.1330	2.7425	3.9795	3.7692	4.8761	4.6949	5.2015	3.9246	4.5644	4.0528	1.5032	2.1860	2.5622	5.8283
H2	1.0903		1.7538	1.7586	3.8827	3.5265	4.8409	4.2965	5.2451	4.8380	5.6243	4.5097	5.3055	4.5390	2.1414	2.5287	3.2604	6.1897
H3	1.0904	1.7538		1.7615	3.8798	3.4232	4.5522	4.6676	5.6666	5.5745	6.0511	4.5215	5.0242	4.5072	2.1440	2.5350	3.2618	6.5480
H4	1.0862	1.7586	1.7615		2.7569	2.0473	3.6029	3.3471	5.1016	4.9882	5.2005	4.2585	4.7889	4.6331	2.1702	3.0962	2.7588	6.1272
C5	3.1330	3.8827	3.8798	2.7569		1.0857	1.0908	1.0905	3.1298	3.4814	2.8594	2.5486	2.7723	3.4666	2.5264	3.4863	1.5091	4.1223
H6	2.7425	3.5265	3.4232	2.0473	1.0857		1.7609	1.7594	4.1557	4.3731	3.8980	3.4883	3.7226	4.2814	2.6985	3.7708	2.1712	5.1749
H7	3.9795	4.8409	4.5522	3.6029	1.0908	1.7609		1.7545	3.3802	4.0122	2.9869	2.7303	2.5058	3.7076	3.2818	4.1423	2.1432	4.2045
H8	3.7692	4.2965	4.6676	3.3471	1.0905	1.7594	1.7545		2.9069	3.1229	2.3745	2.8942	3.2444	3.8789	3.1820	4.0802	2.1563	3.9259
C9	4.8761	5.2451	5.6666	5.1016	3.1298	4.1557	3.3802	2.9069		1.0893	1.0888	1.5317	2.1502	2.1540	3.5375	3.7015	2.5436	1.0890
H10	4.6949	4.8380	5.5745	4.9882	3.4814	4.3731	4.0122	3.1229	1.0893		1.7627	2.1682	3.0593	2.5206	3.4756	3.5626	2.7883	1.7650
H11	5.2015	5.6243	6.0511	5.2005	2.8594	3.8980	2.9869	2.3745	1.0888	1.7627		2.1817	2.4989	3.0692	4.0208	4.4265	2.8397	1.7588
C12	3.9246	4.5097	4.5215	4.2585	2.5486	3.4883	2.7303	2.8942	1.5317	2.1682	2.1817		1.0935	1.0902	2.4777	2.6284	1.5121	2.1690
H13	4.5644	5.3055	5.0242	4.7889	2.7723	3.7226	2.5058	3.2444	2.1502	3.0593	2.4989	1.0935		1.7550	3.1985	3.4081	2.1358	2.4945
H14	4.0528	4.5390	4.5072	4.6331	3.4666	4.2814	3.7076	3.8789	2.1540	2.5206	3.0692	1.0902	1.7550		2.5538	2.2356	2.1340	2.4684
C15	1.5032	2.1414	2.1440	2.1702	2.5264	2.6985	3.2818	3.1820	3.5375	3.4756	4.0208	2.4777	3.1985	2.5538		1.0856	1.3425	4.4152
H16	2.1860	2.5287	2.5350	3.0962	3.4863	3.7708	4.1423	4.0802	3.7015	3.5626	4.4265	2.6284	3.4081	2.2356	1.0856		2.0793	4.3945
C17	2.5622	3.2604	3.2618	2.7588	1.5091	2.1712	2.1432	2.1563	2.5436	2.7883	2.8397	1.5121	2.1358	2.1340	1.3425	2.0793		3.4807
H18	5.8283	6.1897	6.5480	6.1272	4.1223	5.1749	4.2045	3.9259	1.0890	1.7650	1.7588	2.1690	2.4945	2.4684	4.4152	4.3945	3.4807

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	114.252	C1	C15	C17	128.324
H2	C1	H3	107.075	H2	C1	H4	107.793
H2	C1	C15	110.301	H3	C1	H4	108.052
H3	C1	C15	110.506	H4	C1	C15	112.896
C5	C17	C12	115.032	C5	C17	C15	124.635
H6	C5	H7	108.003	H6	C5	H8	107.900
H6	C5	C17	112.576	H7	C5	H8	107.086
H7	C5	C17	110.001	H8	C5	C17	111.068
C9	C12	H13	108.835	C9	C12	H14	109.325
C9	C12	C17	113.367	H10	C9	H11	108.058
H10	C9	C12	110.494	H10	C9	H18	108.243
H11	C9	C12	111.612	H11	C9	H18	107.730
C12	C9	H18	110.581	C12	C17	C15	120.328
H13	C12	H14	106.966	H13	C12	C17	109.051
H14	C12	C17	109.099	H16	C15	C17	117.423

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/6-31+G**

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/6-31+G**

States and conformations

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