CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-234.511628
Energy at 298.15K	-234.523814
HF Energy	-234.511628
Nuclear repulsion energy	228.994311

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3118	12.13
2	A	3088	3030	3.01
3	A	3074	3016	23.47
4	A	3065	3008	21.50
5	A	3060	3003	30.94
6	A	3017	2961	44.56
7	A	2999	2943	1.02
8	A	2987	2931	10.61
9	A	2983	2927	25.29
10	A	2964	2909	44.76
11	A	2953	2898	4.99
12	A	2940	2885	13.47
13	A	1715	1683	13.26
14	A	1471	1443	9.17
15	A	1458	1431	9.77
16	A	1456	1429	3.32
17	A	1444	1417	0.53
18	A	1433	1407	3.04
19	A	1405	1379	1.70
20	A	1374	1349	6.33
21	A	1363	1338	0.83
22	A	1310	1285	0.95
23	A	1285	1261	1.06
24	A	1275	1251	0.44
25	A	1266	1242	0.75
26	A	1219	1196	0.28
27	A	1209	1186	0.31
28	A	1171	1149	0.42
29	A	1112	1092	5.02
30	A	1089	1068	0.53
31	A	1055	1035	1.31
32	A	1024	1005	7.31
33	A	995	976	10.05
34	A	933	915	0.67
35	A	904	887	6.32
36	A	893	876	5.04
37	A	889	873	37.38
38	A	774	760	1.53
39	A	725	712	5.74
40	A	638	626	10.85
41	A	448	440	1.00
42	A	358	351	0.09
43	A	340	334	0.60
44	A	246	242	0.01
45	A	171	167	0.04
46	A	121	119	0.10
47	A	91	89	0.03
48	A	71	70	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35518.9 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34854.7 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 LSDA/6-31G*

A	B	C
0.45505	0.04226	0.04149

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.060	-0.148	-0.435
C2	2.009	-0.225	0.380
C3	0.763	0.567	0.240
C4	-0.472	-0.301	0.071
C5	-1.752	0.499	-0.013
C6	-2.976	-0.371	-0.178
H7	3.068	0.549	-1.283
H8	3.953	-0.767	-0.294
H9	2.030	-0.940	1.218
H10	0.619	1.203	1.140
H11	0.855	1.261	-0.619
H12	-0.358	-0.924	-0.838
H13	-0.540	-1.015	0.918
H14	-1.849	1.123	0.898
H15	-1.678	1.213	-0.858
H16	-3.903	0.223	-0.241
H17	-2.907	-0.983	-1.096
H18	-3.083	-1.069	0.672

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3323	2.4994	3.5717	4.8740	6.0458	1.0978	1.0952	2.1025	3.2044	2.6240	3.5289	3.9424	5.2440	4.9487	6.9758	6.0617	6.3103
C2	1.3323		1.4836	2.5012	3.8503	5.0180	2.1179	2.1274	1.1019	2.1335	2.1306	2.7524	2.7220	4.1201	4.1472	5.9613	5.1883	5.1702
C3	2.4994	1.4836		1.5185	2.5282	3.8770	2.7633	3.4990	2.1988	1.1111	1.1082	2.1549	2.1584	2.7504	2.7537	4.7028	4.2015	4.2020
C4	3.5717	2.5012	1.5185		1.5119	2.5172	3.8845	4.4643	2.8259	2.1431	2.1625	1.1083	1.1098	2.1468	2.1475	3.4848	2.7851	2.7877
C5	4.8740	3.8503	2.5282	1.5119		1.5109	4.9849	5.8505	4.2302	2.7284	2.7824	2.1561	2.1520	1.1086	1.1083	2.1805	2.1685	2.1687
C6	6.0458	5.0180	3.8770	2.5172	1.5109		6.2128	6.9409	5.2282	4.1394	4.1872	2.7554	2.7478	2.1586	2.1578	1.1031	1.1050	1.1051
H7	1.0978	2.1179	2.7633	3.8845	4.9849	6.2128		1.8688	3.0902	3.5067	2.4183	3.7566	4.5064	5.4100	4.8118	7.0560	6.1714	6.6546
H8	1.0952	2.1274	3.4990	4.4643	5.8505	6.9409	1.8688		2.4520	4.1297	3.7173	4.3484	4.6597	6.2178	5.9960	7.9181	6.9100	7.1087
H9	2.1025	1.1019	2.1988	2.8259	4.2302	5.2282	3.0902	2.4520		2.5677	3.0987	3.1518	2.5886	4.4061	4.7648	6.2199	5.4530	5.1445
H10	3.2044	2.1335	1.1111	2.1431	2.7284	4.1394	3.5067	4.1297	2.5677		1.7750	3.0646	2.5125	2.4811	3.0442	4.8281	4.7123	4.3691
H11	2.6240	2.1306	1.1082	2.1625	2.7824	4.1872	2.4183	3.7173	3.0987	1.7750		2.5094	3.0802	3.1034	2.5450	4.8841	4.4061	4.7547
H12	3.5289	2.7524	2.1549	1.1083	2.1561	2.7554	3.7566	4.3484	3.1518	3.0646	2.5094		1.7674	3.0706	2.5125	3.7730	2.5623	3.1186
H13	3.9424	2.7220	2.1584	1.1098	2.1520	2.7478	4.5064	4.6597	2.5886	2.5125	3.0802	1.7674		2.5079	3.0687	3.7668	3.1081	2.5562
H14	5.2440	4.1201	2.7504	2.1468	1.1086	2.1586	5.4100	6.2178	4.4061	2.4811	3.1034	3.0706	2.5079		1.7663	2.5148	3.0868	2.5263
H15	4.9487	4.1472	2.7537	2.1475	1.1083	2.1578	4.8118	5.9960	4.7648	3.0442	2.5450	2.5125	3.0687	1.7663		2.5116	2.5274	3.0862
H16	6.9758	5.9613	4.7028	3.4848	2.1805	1.1031	7.0560	7.9181	6.2199	4.8281	4.8841	3.7730	3.7668	2.5148	2.5116		1.7821	1.7822
H17	6.0617	5.1883	4.2015	2.7851	2.1685	1.1050	6.1714	6.9100	5.4530	4.7123	4.4061	2.5623	3.1081	3.0868	2.5274	1.7821		1.7785
H18	6.3103	5.1702	4.2020	2.7877	2.1687	1.1051	6.6546	7.1087	5.1445	4.3691	4.7547	3.1186	2.5562	2.5263	3.0862	1.7822	1.7785

picture of hex-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.070	C1	C2	H9	119.179
C2	C1	H7	120.978	C2	C1	H8	122.118
C2	C3	C4	112.843	C2	C3	H10	109.796
C2	C3	H11	109.733	C3	C2	H9	115.738
C3	C4	C5	113.083	C3	C4	H12	109.242
C3	C4	H13	109.431	C4	C3	H10	108.176
C4	C3	H11	109.840	C4	C5	C6	112.761
C4	C5	H14	109.045	C4	C5	H15	109.113
C5	C4	H12	109.789	C5	C4	H13	109.375
C5	C6	H16	112.113	C5	C6	H17	111.035
C5	C6	H18	111.052	C6	C5	H14	110.040
C6	C5	H15	109.987	H7	C1	H8	116.903
H10	C3	H11	106.227	H12	C4	H13	105.652
H14	C5	H15	105.639	H16	C6	H17	107.621
H16	C6	H18	107.629	H17	C6	H18	107.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.395
2	C	-0.042
3	C	-0.370
4	C	-0.303
5	C	-0.305
6	C	-0.533
7	H	0.154
8	H	0.159
9	H	0.144
10	H	0.169
11	H	0.161
12	H	0.166
13	H	0.156
14	H	0.159
15	H	0.161
16	H	0.174
17	H	0.173
18	H	0.171

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

	x	y	z	Total
	-0.421	0.048	0.117	0.439
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.364	-0.858	-0.430
y	-0.858	-40.012	-1.133
z	-0.430	-1.133	-38.952

Traceless
	x	y	z
x	-0.882	-0.858	-0.430
y	-0.858	-0.354	-1.133
z	-0.430	-1.133	1.236

Polar
3z²-r²	2.472
x²-y²	-0.352
xy	-0.858
xz	-0.430
yz	-1.133

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

	x	y	z
x	12.742	-0.509	-1.112
y	-0.509	8.148	-0.606
z	-1.112	-0.606	8.621

<r²> (average value of r²) Å²

<r²>	280.839
(<r²>)^1/2	16.758

All results from a given calculation for C₆H₁₂ (hex-1-ene)

using model chemistry: LSDA/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 (hex-1-ene)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (hex-1-ene)