CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-235.834484
Energy at 298.15K
HF Energy	-235.834484
Nuclear repulsion energy	225.738832

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3000	54.90
2	A'	3123	2987	21.65
3	A'	3121	2985	33.53
4	A'	3119	2983	2.22
5	A'	3038	2906	24.39
6	A'	3038	2905	57.92
7	A'	3034	2902	37.12
8	A'	3023	2892	7.35
9	A'	1770	1693	0.96
10	A'	1508	1442	8.22
11	A'	1502	1437	9.56
12	A'	1494	1429	1.07
13	A'	1479	1415	2.06
14	A'	1426	1364	3.00
15	A'	1423	1361	2.72
16	A'	1409	1347	1.62
17	A'	1349	1291	0.45
18	A'	1338	1280	1.58
19	A'	1278	1222	5.34
20	A'	1170	1119	0.72
21	A'	1103	1055	8.41
22	A'	1097	1050	1.56
23	A'	1058	1012	1.02
24	A'	937	896	4.29
25	A'	916	876	3.47
26	A'	528	505	0.24
27	A'	393	376	1.20
28	A'	318	304	0.55
29	A'	142	135	0.03
30	A"	3109	2974	63.96
31	A"	3097	2963	25.03
32	A"	3075	2942	28.40
33	A"	3051	2918	2.62
34	A"	1505	1439	8.67
35	A"	1481	1417	7.86
36	A"	1341	1283	0.05
37	A"	1269	1214	0.00
38	A"	1123	1074	0.00
39	A"	1076	1029	0.17
40	A"	997	954	39.10
41	A"	896	857	0.17
42	A"	780	746	1.42
43	A"	709	678	1.81
44	A"	262	251	3.11
45	A"	235	225	0.37
46	A"	190	182	1.01
47	A"	90	86	0.06
48	A"	117i	111i	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36219.4 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 34643.9 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 wB97X-D/6-311G**

A	B	C
0.59028	0.03909	0.03768

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.656	3.181	0.000
C2	0.931	1.708	0.000
C3	0.000	0.762	0.000
C4	0.270	-0.723	0.000
C5	-1.006	-1.567	0.000
C6	-0.729	-3.067	0.000
H7	-0.418	3.384	0.000
H8	1.094	3.664	0.879
H9	1.094	3.664	-0.879
H10	1.979	1.410	0.000
H11	-1.047	1.066	0.000
H12	0.874	-0.990	0.876
H13	0.874	-0.990	-0.876
H14	-1.609	-1.303	-0.877
H15	-1.609	-1.303	0.877
H16	-1.656	-3.646	0.000
H17	-0.152	-3.359	-0.883
H18	-0.152	-3.359	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4985	2.5061	3.9234	5.0301	6.3996	1.0928	1.0950	1.0950	2.2106	2.7152	4.2675	4.2675	5.0998	5.0998	7.2073	6.6486	6.6486
C2	1.4985		1.3269	2.5196	3.8046	5.0551	2.1514	2.1509	2.1509	1.0898	2.0794	2.8372	2.8372	4.0358	4.0358	5.9456	5.2561	5.2561
C3	2.5061	1.3269		1.5098	2.5369	3.8980	2.6549	3.2235	3.2235	2.0826	1.0903	2.1450	2.1450	2.7613	2.7613	4.7085	4.2175	4.2175
C4	3.9234	2.5196	1.5098		1.5294	2.5474	4.1646	4.5500	4.5500	2.7340	2.2217	1.0970	1.0970	2.1528	2.1528	3.4994	2.8115	2.8115
C5	5.0301	3.8046	2.5369	1.5294		1.5260	4.9855	5.7048	5.7048	4.2160	2.6331	2.1528	2.1528	1.0962	1.0962	2.1781	2.1731	2.1731
C6	6.3996	5.0551	3.8980	2.5474	1.5260		6.4586	7.0288	7.0288	5.2324	4.1455	2.7657	2.7657	2.1575	2.1575	1.0928	1.0943	1.0943
H7	1.0928	2.1514	2.6549	4.1646	4.9855	6.4586		1.7715	1.7715	3.1052	2.4017	4.6441	4.6441	4.9152	4.9152	7.1378	6.8058	6.8058
H8	1.0950	2.1509	3.2235	4.5500	5.7048	7.0288	1.7715		1.7590	2.5762	3.4795	4.6593	4.9790	5.9217	5.6552	7.8591	7.3474	7.1328
H9	1.0950	2.1509	3.2235	4.5500	5.7048	7.0288	1.7715	1.7590		2.5762	3.4795	4.9790	4.6593	5.6552	5.9217	7.8591	7.1328	7.3474
H10	2.2106	1.0898	2.0826	2.7340	4.2160	5.2324	3.1052	2.5762	2.5762		3.0457	2.7840	2.7840	4.5834	4.5834	6.2268	5.2980	5.2980
H11	2.7152	2.0794	1.0903	2.2217	2.6331	4.1455	2.4017	3.4795	3.4795	3.0457		2.9470	2.9470	2.5884	2.5884	4.7509	4.6003	4.6003
H12	4.2675	2.8372	2.1450	1.0970	2.1528	2.7657	4.6441	4.6593	4.9790	2.7840	2.9470		1.7520	3.0553	2.5023	3.7706	3.1241	2.5816
H13	4.2675	2.8372	2.1450	1.0970	2.1528	2.7657	4.6441	4.9790	4.6593	2.7840	2.9470	1.7520		2.5023	3.0553	3.7706	2.5816	3.1241
H14	5.0998	4.0358	2.7613	2.1528	1.0962	2.1575	4.9152	5.9217	5.6552	4.5834	2.5884	3.0553	2.5023		1.7542	2.5015	2.5194	3.0735
H15	5.0998	4.0358	2.7613	2.1528	1.0962	2.1575	4.9152	5.6552	5.9217	4.5834	2.5884	2.5023	3.0553	1.7542		2.5015	3.0735	2.5194
H16	7.2073	5.9456	4.7085	3.4994	2.1781	1.0928	7.1378	7.8591	7.8591	6.2268	4.7509	3.7706	3.7706	2.5015	2.5015		1.7670	1.7670
H17	6.6486	5.2561	4.2175	2.8115	2.1731	1.0943	6.8058	7.3474	7.1328	5.2980	4.6003	3.1241	2.5816	2.5194	3.0735	1.7670		1.7666
H18	6.6486	5.2561	4.2175	2.8115	2.1731	1.0943	6.8058	7.1328	7.3474	5.2980	4.6003	2.5816	3.1241	3.0735	2.5194	1.7670	1.7666

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	124.883	C1	C2	H10	116.427
C2	C1	H7	111.283	C2	C1	H8	111.115
C2	C1	H9	111.115	C2	C3	C4	125.170
C2	C3	H11	118.356	C3	C2	H10	118.690
C3	C4	C5	113.173	C3	C4	H12	109.723
C3	C4	H13	109.723	C4	C3	H11	116.473
C4	C5	C6	112.972	C4	C5	H14	109.041
C4	C5	H15	109.041	C5	C4	H12	108.992
C5	C4	H13	108.992	C5	C6	H16	111.476
C5	C6	H17	110.987	C5	C6	H18	110.987
C6	C5	H14	109.642	C6	C5	H15	109.642
H7	C1	H8	108.138	H7	C1	H9	108.138
H8	C1	H9	106.876	H12	C4	H13	105.980
H14	C5	H15	106.280	H16	C6	H17	107.790
H16	C6	H18	107.790	H17	C6	H18	107.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.300
2	C	-0.151
3	C	-0.148
4	C	-0.221
5	C	-0.274
6	C	-0.315
7	H	0.114
8	H	0.122
9	H	0.122
10	H	0.101
11	H	0.105
12	H	0.130
13	H	0.130
14	H	0.121
15	H	0.121
16	H	0.118
17	H	0.112
18	H	0.112

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.051	-0.007	0.000	0.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.801	0.457	0.000
y	0.457	-39.055	0.000
z	0.000	0.000	-41.006

Traceless
	x	y	z
x	1.230	0.457	0.000
y	0.457	0.848	0.000
z	0.000	0.000	-2.078

Polar
3z²-r²	-4.156
x²-y²	0.254
xy	0.457
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.094	1.628	0.000
y	1.628	13.472	0.000
z	0.000	0.000	7.868

<r²> (average value of r²) Å²

<r²>	304.117
(<r²>)^1/2	17.439

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-235.837717
Energy at 298.15K	-235.849955
HF Energy	-235.837717
Nuclear repulsion energy	226.884836

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3008	52.32
2	A	3133	2996	21.79
3	A	3124	2988	6.70
4	A	3120	2984	41.92
5	A	3115	2980	60.36
6	A	3098	2963	24.13
7	A	3086	2952	17.92
8	A	3066	2932	6.52
9	A	3041	2909	32.04
10	A	3041	2908	38.28
11	A	3039	2907	42.57
12	A	3025	2894	22.50
13	A	1773	1696	0.54
14	A	1506	1441	9.04
15	A	1506	1440	7.13
16	A	1500	1435	12.51
17	A	1493	1428	0.99
18	A	1488	1423	8.01
19	A	1482	1417	2.26
20	A	1422	1360	2.68
21	A	1420	1358	3.49
22	A	1398	1338	0.64
23	A	1351	1292	0.77
24	A	1344	1286	0.48
25	A	1323	1266	0.04
26	A	1294	1238	2.82
27	A	1257	1202	0.14
28	A	1185	1133	0.04
29	A	1124	1076	1.30
30	A	1105	1057	2.45
31	A	1076	1029	0.42
32	A	1066	1020	3.97
33	A	1046	1001	5.66
34	A	1011	967	39.40
35	A	936	895	4.96
36	A	915	875	2.90
37	A	880	842	0.34
38	A	792	758	0.44
39	A	743	711	2.48
40	A	545	521	0.15
41	A	394	376	1.38
42	A	320	306	0.81
43	A	289	277	1.48
44	A	243	232	0.06
45	A	210	201	0.80
46	A	154	147	0.42
47	A	81	78	0.25
48	A	69	66	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36385.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 34802.9 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 wB97X-D/6-311G**

A	B	C
0.49234	0.04050	0.04006

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.171	0.224	-0.159
C2	1.792	-0.358	-0.232
C3	0.743	0.081	0.452
C4	-0.643	-0.487	0.367
C5	-1.670	0.524	-0.157
C6	-3.087	-0.042	-0.199
H7	3.210	1.069	0.533
H8	3.897	-0.524	0.175
H9	3.504	0.573	-1.142
H10	1.657	-1.207	-0.902
H11	0.873	0.934	1.119
H12	-0.961	-0.826	1.362
H13	-0.640	-1.373	-0.278
H14	-1.367	0.848	-1.158
H15	-1.649	1.419	0.476
H16	-3.801	0.694	-0.578
H17	-3.138	-0.922	-0.847
H18	-3.418	-0.345	0.799

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4983	2.5077	3.9143	4.8497	6.2634	1.0927	1.0949	1.0949	2.2111	2.7231	4.5259	4.1333	4.6875	5.0063	7.0001	6.4487	6.6819
C2	1.4983		1.3273	2.5103	3.5730	4.8892	2.1521	2.1503	2.1507	1.0895	2.0829	3.2151	2.6355	3.5052	3.9370	5.7014	5.0000	5.3106
C3	2.5077	1.3273		1.4997	2.5274	3.8867	2.6587	3.2233	3.2260	2.0804	1.0905	2.1335	2.1355	2.7623	2.7410	4.6993	4.2136	4.1965
C4	3.9143	2.5103	1.4997		1.5337	2.5485	4.1580	4.5432	4.5380	2.7231	2.2098	1.0980	1.0961	2.1524	2.1587	3.5021	2.8090	2.8122
C5	4.8497	3.5730	2.5274	1.5337		1.5265	4.9583	5.6740	5.2669	3.8235	2.8746	2.1520	2.1623	1.0952	1.0963	2.1791	2.1733	2.1735
C6	6.2634	4.8892	3.8867	2.5485	1.5265		6.4359	7.0102	6.6863	4.9354	4.2865	2.7517	2.7872	2.1615	2.1580	1.0929	1.0943	1.0943
H7	1.0927	2.1521	2.6587	4.1580	4.9583	6.4359		1.7711	1.7714	3.1060	2.4127	4.6551	4.6305	4.8839	4.8722	7.1085	6.7944	6.7819
H8	1.0949	2.1503	3.2233	4.5432	5.6740	7.0102	1.7711		1.7588	2.5768	3.4868	5.0092	4.6373	5.6001	5.8843	7.8297	7.1196	7.3430
H9	1.0949	2.1507	3.2260	4.5380	5.2669	6.6863	1.7714	1.7588		2.5761	3.4873	5.3065	4.6588	4.8781	5.4669	7.3277	6.8146	7.2469
H10	2.2111	1.0895	2.0804	2.7231	3.8235	4.9354	3.1060	2.5768	2.5761		3.0464	3.4816	2.3858	3.6649	4.4413	5.7887	4.8039	5.4211
H11	2.7231	2.0829	1.0905	2.2098	2.8746	4.2865	2.4127	3.4868	3.4873	3.0464		2.5536	3.0928	3.1951	2.6482	4.9787	4.8375	4.4890
H12	4.5259	3.2151	2.1335	1.0980	2.1520	2.7517	4.6551	5.0092	5.3065	3.4816	2.5536		1.7584	3.0523	2.5101	3.7602	3.1028	2.5659
H13	4.1333	2.6355	2.1355	1.0961	2.1623	2.7872	4.6305	4.6373	4.6588	2.3858	3.0928	1.7584		2.4975	3.0637	3.7890	2.6016	3.1519
H14	4.6875	3.5052	2.7623	2.1524	1.0952	2.1615	4.8839	5.6001	4.8781	3.6649	3.1951	3.0523	2.4975		1.7534	2.5075	2.5238	3.0760
H15	5.0063	3.9370	2.7410	2.1587	1.0963	2.1580	4.8722	5.8843	5.4669	4.4413	2.6482	2.5101	3.0637	1.7534		2.5033	3.0737	2.5189
H16	7.0001	5.7014	4.6993	3.5021	2.1791	1.0929	7.1085	7.8297	7.3277	5.7887	4.9787	3.7602	3.7890	2.5075	2.5033		1.7672	1.7671
H17	6.4487	5.0000	4.2136	2.8090	2.1733	1.0943	6.7944	7.1196	6.8146	4.8039	4.8375	3.1028	2.6016	2.5238	3.0737	1.7672		1.7664
H18	6.6819	5.3106	4.1965	2.8122	2.1735	1.0943	6.7819	7.3430	7.2469	5.4211	4.4890	2.5659	3.1519	3.0760	2.5189	1.7671	1.7664

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	125.011	C1	C2	H10	116.509
C2	C1	H7	111.357	C2	C1	H8	111.076
C2	C1	H9	111.107	C2	C3	C4	125.128
C2	C3	H11	118.640	C3	C2	H10	118.479
C3	C4	C5	112.849	C3	C4	H12	109.460
C3	C4	H13	109.727	C4	C3	H11	116.219
C4	C5	C6	112.766	C4	C5	H14	108.774
C4	C5	H15	109.201	C5	C4	H12	108.580
C5	C4	H13	109.493	C5	C6	H16	111.516
C5	C6	H17	110.966	C5	C6	H18	110.977
C6	C5	H14	109.974	C6	C5	H15	109.633
H7	C1	H8	108.116	H7	C1	H9	108.137
H8	C1	H9	106.869	H12	C4	H13	106.529
H14	C5	H15	106.280	H16	C6	H17	107.803
H16	C6	H18	107.783	H17	C6	H18	107.627

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.303
2	C	-0.156
3	C	-0.131
4	C	-0.224
5	C	-0.252
6	C	-0.319
7	H	0.115
8	H	0.123
9	H	0.123
10	H	0.103
11	H	0.102
12	H	0.123
13	H	0.115
14	H	0.122
15	H	0.116
16	H	0.119
17	H	0.112
18	H	0.112

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.041	0.051	-0.059	0.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.030	0.001	-0.714
y	0.001	-40.127	1.329
z	-0.714	1.329	-39.817

Traceless
	x	y	z
x	0.943	0.001	-0.714
y	0.001	-0.704	1.329
z	-0.714	1.329	-0.238

Polar
3z²-r²	-0.477
x²-y²	1.098
xy	0.001
xz	-0.714
yz	1.329

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.884	-0.156	-0.948
y	-0.156	8.833	0.615
z	-0.948	0.615	8.854

<r²> (average value of r²) Å²

<r²>	293.597
(<r²>)^1/2	17.135

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

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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