CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A
1	3	no	CS	¹A^'

Conformer 1 (CS)

Jump to S1C2 S1C3

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

	hartrees
Energy at 0K	-235.155956
Energy at 298.15K
HF Energy	-234.198975
Nuclear repulsion energy	225.747011

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'	3225	3004	55.14
2	A'	3215	2995	9.26
3	A'	3207	2988	38.27
4	A'	3206	2987	5.83
5	A'	3121	2907	29.26
6	A'	3117	2904	62.49
7	A'	3117	2903	22.96
8	A'	3107	2894	7.06
9	A'	1789	1667	0.75
10	A'	1563	1456	4.70
11	A'	1551	1445	8.60
12	A'	1549	1443	1.05
13	A'	1540	1435	0.59
14	A'	1473	1372	3.10
15	A'	1472	1371	1.98
16	A'	1453	1353	0.37
17	A'	1386	1291	0.59
18	A'	1372	1278	1.34
19	A'	1311	1222	8.03
20	A'	1198	1116	0.77
21	A'	1129	1052	5.40
22	A'	1121	1045	0.41
23	A'	1083	1009	0.47
24	A'	954	889	2.78
25	A'	934	870	1.73
26	A'	526	490	0.15
27	A'	397	370	0.88
28	A'	318	296	0.43
29	A'	139	129	0.01
30	A"	3202	2983	55.67
31	A"	3185	2967	21.82
32	A"	3165	2948	30.12
33	A"	3140	2926	2.07
34	A"	1552	1446	7.10
35	A"	1529	1424	5.52
36	A"	1359	1266	0.15
37	A"	1298	1209	0.06
38	A"	1147	1069	0.08
39	A"	1092	1017	2.31
40	A"	1001	932	43.03
41	A"	909	847	0.13
42	A"	779	725	0.50
43	A"	717	668	0.75
44	A"	259	242	3.02
45	A"	244	227	0.61
46	A"	182	170	1.23
47	A"	91	84	0.08
48	A"	120i	112i	0.13

Unscaled Zero Point Vibrational Energy (zpe) 37149.2 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 34608.2 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 MP3=FULL/6-31+G**

A	B	C
0.59002	0.03905	0.03764

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.684	3.182	0.000
C2	0.947	1.703	0.000
C3	0.000	0.759	0.000
C4	0.263	-0.731	0.000
C5	-1.020	-1.560	0.000
C6	-0.751	-3.061	0.000
H7	-0.385	3.387	0.000
H8	1.123	3.658	0.877
H9	1.123	3.658	-0.877
H10	1.992	1.406	0.000
H11	-1.043	1.064	0.000
H12	0.859	-1.002	0.875
H13	0.859	-1.002	-0.875
H14	-1.616	-1.295	-0.876
H15	-1.616	-1.295	0.876
H16	-1.680	-3.629	0.000
H17	-0.179	-3.353	-0.881
H18	-0.179	-3.353	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5017	2.5174	3.9355	5.0385	6.4057	1.0885	1.0901	1.0901	2.2055	2.7332	4.2776	4.2776	5.1086	5.1086	7.2094	6.6499	6.6499
C2	1.5017		1.3376	2.5289	3.8104	5.0581	2.1466	2.1492	2.1492	1.0864	2.0908	2.8445	2.8445	4.0408	4.0408	5.9444	5.2544	5.2544
C3	2.5174	1.3376		1.5133	2.5334	3.8934	2.6554	3.2296	3.2296	2.0947	1.0867	2.1457	2.1457	2.7564	2.7564	4.6987	4.2090	4.2090
C4	3.9355	2.5289	1.5133		1.5275	2.5410	4.1683	4.5573	4.5573	2.7493	2.2197	1.0926	1.0926	2.1486	2.1486	3.4888	2.8007	2.8007
C5	5.0385	3.8104	2.5334	1.5275		1.5255	4.9868	5.7080	5.7080	4.2275	2.6234	2.1466	2.1466	1.0920	1.0920	2.1719	2.1677	2.1677
C6	6.4057	5.0581	3.8934	2.5410	1.5255		6.4580	7.0299	7.0299	5.2422	4.1351	2.7563	2.7563	2.1532	2.1532	1.0888	1.0898	1.0898
H7	1.0885	2.1466	2.6554	4.1683	4.9868	6.4580		1.7653	1.7653	3.0940	2.4144	4.6443	4.6443	4.9191	4.9191	7.1340	6.7997	6.7997
H8	1.0901	2.1492	3.2296	4.5573	5.7080	7.0299	1.7653		1.7548	2.5680	3.4913	4.6667	4.9849	5.9245	5.6592	7.8560	7.3436	7.1301
H9	1.0901	2.1492	3.2296	4.5573	5.7080	7.0299	1.7653	1.7548		2.5680	3.4913	4.9849	4.6667	5.6592	5.9245	7.8560	7.1301	7.3436
H10	2.2055	1.0864	2.0947	2.7493	4.2275	5.2422	3.0940	2.5680	2.5680		3.0547	2.8015	2.8015	4.5917	4.5917	6.2319	5.3044	5.3044
H11	2.7332	2.0908	1.0867	2.2197	2.6234	4.1351	2.4144	3.4913	3.4913	3.0547		2.9409	2.9409	2.5801	2.5801	4.7356	4.5856	4.5856
H12	4.2776	2.8445	2.1457	1.0926	2.1466	2.7563	4.6443	4.6667	4.9849	2.8015	2.9409		1.7499	3.0458	2.4925	3.7566	3.1122	2.5698
H13	4.2776	2.8445	2.1457	1.0926	2.1466	2.7563	4.6443	4.9849	4.6667	2.8015	2.9409	1.7499		2.4925	3.0458	3.7566	2.5698	3.1122
H14	5.1086	4.0408	2.7564	2.1486	1.0920	2.1532	4.9191	5.9245	5.6592	4.5917	2.5801	3.0458	2.4925		1.7514	2.4940	2.5105	3.0638
H15	5.1086	4.0408	2.7564	2.1486	1.0920	2.1532	4.9191	5.6592	5.9245	4.5917	2.5801	2.4925	3.0458	1.7514		2.4940	3.0638	2.5105
H16	7.2094	5.9444	4.6987	3.4888	2.1719	1.0888	7.1340	7.8560	7.8560	6.2319	4.7356	3.7566	3.7566	2.4940	2.4940		1.7619	1.7619
H17	6.6499	5.2544	4.2090	2.8007	2.1677	1.0898	6.7997	7.3436	7.1301	5.3044	4.5856	3.1122	2.5698	2.5105	3.0638	1.7619		1.7611
H18	6.6499	5.2544	4.2090	2.8007	2.1677	1.0898	6.7997	7.1301	7.3436	5.3044	4.5856	2.5698	3.1122	3.0638	2.5105	1.7619	1.7611

picture of (E)-2-Hexene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.808	C1	C2	H10	115.973
C2	C1	H7	110.935	C2	C1	H8	111.046
C2	C1	H9	111.046	C2	C3	C4	124.895
C2	C3	H11	118.827	C3	C2	H10	119.218
C3	C4	C5	112.842	C3	C4	H12	109.797
C3	C4	H13	109.797	C4	C3	H11	116.278
C4	C5	C6	112.674	C4	C5	H14	109.086
C4	C5	H15	109.086	C5	C4	H12	108.892
C5	C4	H13	108.892	C5	C6	H16	111.263
C5	C6	H17	110.865	C5	C6	H18	110.865
C6	C5	H14	109.590	C6	C5	H15	109.590
H7	C1	H8	108.241	H7	C1	H9	108.241
H8	C1	H9	107.188	H12	C4	H13	106.409
H14	C5	H15	106.631	H16	C6	H17	107.952
H16	C6	H18	107.952	H17	C6	H18	107.803

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1 S1C3

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

	hartrees
Energy at 0K	-235.159552
Energy at 298.15K	-235.171836
HF Energy	-234.202558
Nuclear repulsion energy	226.837731

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	3229	3008	49.16
2	A	3215	2995	20.40
3	A	3208	2989	7.57
4	A	3207	2988	38.10
5	A	3202	2983	54.10
6	A	3186	2968	21.26
7	A	3168	2952	23.99
8	A	3146	2931	4.70
9	A	3120	2907	14.92
10	A	3119	2906	56.63
11	A	3117	2904	35.59
12	A	3100	2888	21.83
13	A	1793	1671	0.40
14	A	1560	1453	6.22
15	A	1553	1447	4.51
16	A	1551	1445	11.08
17	A	1547	1441	0.69
18	A	1536	1431	1.28
19	A	1530	1425	6.07
20	A	1472	1372	2.28
21	A	1470	1370	2.47
22	A	1444	1346	0.30
23	A	1387	1292	0.91
24	A	1372	1278	0.51
25	A	1353	1261	0.15
26	A	1332	1241	5.05
27	A	1292	1204	0.44
28	A	1217	1133	0.06
29	A	1151	1072	0.72
30	A	1131	1053	1.69
31	A	1096	1021	3.05
32	A	1094	1019	1.43
33	A	1069	996	3.32
34	A	1008	939	43.79
35	A	955	889	3.45
36	A	929	866	1.44
37	A	897	836	0.11
38	A	783	729	0.16
39	A	755	704	1.09
40	A	544	506	0.07
41	A	395	368	1.31
42	A	317	295	0.87
43	A	289	270	1.52
44	A	250	233	0.02
45	A	199	186	0.74
46	A	146	136	0.28
47	A	94	87	0.10
48	A	77	72	0.25

Unscaled Zero Point Vibrational Energy (zpe) 37302.5 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 34751.0 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
0.49673	0.04036	0.03990

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	3.180	0.217	-0.163
C2	1.797	-0.366	-0.223
C3	0.738	0.103	0.447
C4	-0.647	-0.474	0.378
C5	-1.675	0.521	-0.167
C6	-3.088	-0.053	-0.199
H7	3.211	1.081	0.499
H8	3.898	-0.518	0.202
H9	3.514	0.532	-1.151
H10	1.673	-1.235	-0.863
H11	0.859	0.975	1.085
H12	-0.961	-0.791	1.377
H13	-0.638	-1.368	-0.249
H14	-1.374	0.822	-1.172
H15	-1.659	1.424	0.447
H16	-3.800	0.672	-0.591
H17	-3.133	-0.941	-0.828
H18	-3.415	-0.336	0.802

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5017	2.5190	3.9263	4.8639	6.2740	1.0884	1.0901	1.0901	2.2063	2.7416	4.5314	4.1347	4.7038	5.0245	7.0073	6.4522	6.6876
C2	1.5017		1.3379	2.5195	3.5838	4.8956	2.1476	2.1485	2.1485	1.0859	2.0948	3.2169	2.6335	3.5173	3.9498	5.7041	5.0000	5.3118
C3	2.5190	1.3379		1.5025	2.5244	3.8836	2.6592	3.2294	3.2315	2.0925	1.0870	2.1339	2.1316	2.7567	2.7372	4.6895	4.2070	4.1912
C4	3.9263	2.5195	1.5025		1.5310	2.5435	4.1612	4.5486	4.5462	2.7388	2.2065	1.0939	1.0922	2.1479	2.1525	3.4917	2.8019	2.8032
C5	4.8639	3.5838	2.5244	1.5310		1.5260	4.9621	5.6805	5.2813	3.8436	2.8625	2.1484	2.1567	1.0912	1.0920	2.1721	2.1681	2.1685
C6	6.2740	4.8956	3.8836	2.5435	1.5260		6.4380	7.0130	6.6964	4.9506	4.2762	2.7482	2.7816	2.1566	2.1539	1.0888	1.0898	1.0898
H7	1.0884	2.1476	2.6592	4.1612	4.9621	6.4380		1.7652	1.7652	3.0950	2.4258	4.6561	4.6227	4.8868	4.8824	7.1062	6.7887	6.7820
H8	1.0901	2.1485	3.2294	4.5486	5.6805	7.0130	1.7652		1.7550	2.5684	3.4988	5.0065	4.6368	5.6107	5.8918	7.8291	7.1181	7.3394
H9	1.0901	2.1485	3.2315	4.5462	5.2813	6.6964	1.7652	1.7550		2.5678	3.4994	5.3076	4.6545	4.8972	5.4878	7.3365	6.8157	7.2511
H10	2.2063	1.0859	2.0925	2.7388	3.8436	4.9506	3.0950	2.5684	2.5678		3.0557	3.4859	2.3948	3.6897	4.4597	5.8017	4.8148	5.4280
H11	2.7416	2.0948	1.0870	2.2065	2.8625	4.2762	2.4258	3.4988	3.4994	3.0557		2.5529	3.0840	3.1791	2.6367	4.9604	4.8234	4.4795
H12	4.5314	3.2169	2.1339	1.0939	2.1484	2.7482	4.6561	5.0065	5.3076	3.4859	2.5529		1.7555	3.0450	2.5019	3.7513	3.0986	2.5609
H13	4.1347	2.6335	2.1316	1.0922	2.1567	2.7816	4.6227	4.6368	4.6545	2.3948	3.0840	1.7555		2.4885	3.0537	3.7784	2.5964	3.1432
H14	4.7038	3.5173	2.7567	2.1479	1.0912	2.1566	4.8868	5.6107	4.8972	3.6897	3.1791	3.0450	2.4885		1.7507	2.4984	2.5137	3.0662
H15	5.0245	3.9498	2.7372	2.1525	1.0920	2.1539	4.8824	5.8918	5.4878	4.4597	2.6367	2.5019	3.0537	1.7507		2.4947	3.0643	2.5112
H16	7.0073	5.7041	4.6895	3.4917	2.1721	1.0888	7.1062	7.8291	7.3365	5.8017	4.9604	3.7513	3.7784	2.4984	2.4947		1.7617	1.7622
H17	6.4522	5.0000	4.2070	2.8019	2.1681	1.0898	6.7887	7.1181	6.8157	4.8148	4.8234	3.0986	2.5964	2.5137	3.0643	1.7617		1.7613
H18	6.6876	5.3118	4.1912	2.8032	2.1685	1.0898	6.7820	7.3394	7.2511	5.4280	4.4795	2.5609	3.1432	3.0662	2.5112	1.7622	1.7613

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.921	C1	C2	H10	116.069
C2	C1	H7	111.015	C2	C1	H8	110.989
C2	C1	H9	110.986	C2	C3	C4	124.899
C2	C3	H11	119.148	C3	C2	H10	119.010
C3	C4	C5	112.636	C3	C4	H12	109.542
C3	C4	H13	109.455	C4	C3	H11	115.949
C4	C5	C6	112.613	C4	C5	H14	108.833
C4	C5	H15	109.141	C5	C4	H12	108.722
C5	C4	H13	109.466	C5	C6	H16	111.240
C5	C6	H17	110.862	C5	C6	H18	110.885
C6	C5	H14	109.856	C6	C5	H15	109.596
H7	C1	H8	108.247	H7	C1	H9	108.250
H8	C1	H9	107.210	H12	C4	H13	106.848
H14	C5	H15	106.618	H16	C6	H17	107.926
H16	C6	H18	107.969	H17	C6	H18	107.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (CS)

Jump to S1C1 S1C2

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

	hartrees
Energy at 0K	-235.158155
Energy at 298.15K	-235.170441
HF Energy	-234.200535
Nuclear repulsion energy	229.522942

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'	3253	3031	26.51
2	A'	3218	2998	30.15
3	A'	3209	2989	14.85
4	A'	3208	2988	36.78
5	A'	3123	2910	20.53
6	A'	3121	2907	39.67
7	A'	3117	2904	42.47
8	A'	3094	2882	25.53
9	A'	1792	1669	0.28
10	A'	1564	1457	3.29
11	A'	1552	1445	10.29
12	A'	1551	1444	0.91
13	A'	1538	1433	2.14
14	A'	1476	1375	0.67
15	A'	1472	1371	2.15
16	A'	1463	1363	3.40
17	A'	1377	1283	4.73
18	A'	1375	1281	0.37
19	A'	1353	1261	1.79
20	A'	1190	1108	0.95
21	A'	1137	1059	2.48
22	A'	1098	1023	1.07
23	A'	1061	989	7.70
24	A'	958	892	1.45
25	A'	879	819	0.14
26	A'	640	596	0.22
27	A'	359	335	0.22
28	A'	330	307	0.08
29	A'	157	146	0.12
30	A"	3203	2984	56.19
31	A"	3185	2968	21.80
32	A"	3168	2952	17.41
33	A"	3126	2912	12.68
34	A"	1553	1446	7.06
35	A"	1529	1425	5.81
36	A"	1355	1262	0.27
37	A"	1304	1214	0.00
38	A"	1156	1077	1.12
39	A"	1091	1017	1.58
40	A"	1016	947	39.87
41	A"	921	858	0.00
42	A"	790	736	1.69
43	A"	718	669	0.27
44	A"	252	235	2.99
45	A"	248	231	0.64
46	A"	189	176	1.42
47	A"	99	92	0.03
48	A"	89	83	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37326.9 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 34773.7 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
0.38566	0.04599	0.04237

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.112	-2.219	0.000
C2	0.967	-1.246	0.000
C3	1.108	0.084	0.000
C4	0.000	1.105	0.000
C5	-1.418	0.544	0.000
C6	-2.472	1.648	0.000
H7	3.068	-1.699	0.000
H8	2.075	-2.865	0.877
H9	2.075	-2.865	-0.877
H10	-0.024	-1.685	0.000
H11	2.112	0.501	0.000
H12	0.126	1.754	0.871
H13	0.126	1.754	-0.871
H14	-1.557	-0.092	0.876
H15	-1.557	-0.092	-0.876
H16	-3.478	1.231	0.000
H17	-2.371	2.282	0.881
H18	-2.371	2.282	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5024	2.5129	3.9381	4.4826	5.9971	1.0885	1.0901	1.0901	2.2019	2.7200	4.5267	4.5267	4.3301	4.3301	6.5688	6.4134	6.4134
C2	1.5024		1.3380	2.5420	2.9821	4.4948	2.1489	2.1492	2.1492	1.0842	2.0883	3.2355	3.2355	2.9102	2.9102	5.0887	4.9361	4.9361
C3	2.5129	1.3380		1.5062	2.5675	3.9065	2.6498	3.2258	3.2258	2.1005	1.0865	2.1241	2.1241	2.8106	2.8106	4.7271	4.2082	4.2082
C4	3.9381	2.5420	1.5062		1.5250	2.5311	4.1560	4.5647	4.5647	2.7896	2.1963	1.0941	1.0941	2.1502	2.1502	3.4803	2.7900	2.7900
C5	4.4826	2.9821	2.5675	1.5250		1.5263	5.0153	4.9592	4.9592	2.6285	3.5300	2.1468	2.1468	1.0913	1.0913	2.1715	2.1689	2.1689
C6	5.9971	4.4948	3.9065	2.5311	1.5263		6.4723	6.4664	6.4664	4.1349	4.7251	2.7424	2.7424	2.1523	2.1523	1.0888	1.0897	1.0897
H7	1.0885	2.1489	2.6498	4.1560	5.0153	6.4723		1.7650	1.7650	3.0921	2.3985	4.6193	4.6193	4.9735	4.9735	7.1716	6.7974	6.7974
H8	1.0901	2.1492	3.2258	4.5647	4.9592	6.4664	1.7650		1.7548	2.5634	3.4786	5.0138	5.3101	4.5696	4.8944	6.9560	6.8015	7.0251
H9	1.0901	2.1492	3.2258	4.5647	4.9592	6.4664	1.7650	1.7548		2.5634	3.4786	5.3101	5.0138	4.8944	4.5696	6.9560	7.0251	6.8015
H10	2.2019	1.0842	2.1005	2.7896	2.6285	4.1349	3.0921	2.5634	2.5634		3.0558	3.5508	3.5508	2.3774	2.3774	4.5199	4.6921	4.6921
H11	2.7200	2.0883	1.0865	2.1963	3.5300	4.7251	2.3985	3.4786	3.4786	3.0558		2.5047	2.5047	3.8179	3.8179	5.6371	4.9035	4.9035
H12	4.5267	3.2355	2.1241	1.0941	2.1468	2.7424	4.6193	5.0138	5.3101	3.5508	2.5047		1.7429	2.4982	3.0486	3.7445	2.5524	3.0959
H13	4.5267	3.2355	2.1241	1.0941	2.1468	2.7424	4.6193	5.3101	5.0138	3.5508	2.5047	1.7429		3.0486	2.4982	3.7445	3.0959	2.5524
H14	4.3301	2.9102	2.8106	2.1502	1.0913	2.1523	4.9735	4.5696	4.8944	2.3774	3.8179	2.4982	3.0486		1.7519	2.4918	2.5096	3.0633
H15	4.3301	2.9102	2.8106	2.1502	1.0913	2.1523	4.9735	4.8944	4.5696	2.3774	3.8179	3.0486	2.4982	1.7519		2.4918	3.0633	2.5096
H16	6.5688	5.0887	4.7271	3.4803	2.1715	1.0888	7.1716	6.9560	6.9560	4.5199	5.6371	3.7445	3.7445	2.4918	2.4918		1.7617	1.7617
H17	6.4134	4.9361	4.2082	2.7900	2.1689	1.0897	6.7974	6.8015	7.0251	4.6921	4.9035	2.5524	3.0959	2.5096	3.0633	1.7617		1.7614
H18	6.4134	4.9361	4.2082	2.7900	2.1689	1.0897	6.7974	7.0251	6.8015	4.6921	4.9035	3.0959	2.5524	3.0633	2.5096	1.7617	1.7614

picture of (E)-2-Hexene state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.334	C1	C2	H10	115.758
C2	C1	H7	111.069	C2	C1	H8	110.995
C2	C1	H9	110.995	C2	C3	C4	126.599
C2	C3	H11	118.563	C3	C2	H10	119.908
C3	C4	C5	115.778	C3	C4	H12	108.507
C3	C4	H13	108.507	C4	C3	H11	114.838
C4	C5	C6	112.093	C4	C5	H14	109.424
C4	C5	H15	109.424	C5	C4	H12	108.990
C5	C4	H13	108.990	C5	C6	H16	111.170
C5	C6	H17	110.905	C5	C6	H18	110.905
C6	C5	H14	109.494	C6	C5	H15	109.494
H7	C1	H8	108.221	H7	C1	H9	108.221
H8	C1	H9	107.193	H12	C4	H13	105.590
H14	C5	H15	106.768	H16	C6	H17	107.940
H16	C6	H18	107.940	H17	C6	H18	107.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS)

	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)-2-Hexene)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)