CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-233.249216
Energy at 298.15K	-233.261524
HF Energy	-233.249216
Nuclear repulsion energy	228.598768

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3111	10.36
2	A	3078	3023	1.28
3	A	3066	3011	20.11
4	A	3062	3007	18.59
5	A	3057	3002	29.70
6	A	3027	2973	21.72
7	A	3004	2950	0.68
8	A	2992	2938	7.21
9	A	2979	2925	25.16
10	A	2970	2916	29.93
11	A	2959	2906	2.20
12	A	2946	2893	9.26
13	A	1698	1668	11.64
14	A	1506	1479	13.02
15	A	1498	1471	13.94
16	A	1489	1463	8.14
17	A	1477	1450	0.24
18	A	1465	1438	4.55
19	A	1441	1415	3.37
20	A	1396	1371	13.39
21	A	1346	1322	1.38
22	A	1324	1300	0.80
23	A	1317	1294	1.08
24	A	1309	1285	0.18
25	A	1296	1272	0.69
26	A	1257	1234	2.99
27	A	1237	1215	0.99
28	A	1187	1166	0.58
29	A	1122	1101	9.68
30	A	1080	1060	0.36
31	A	1055	1036	9.94
32	A	1035	1016	1.75
33	A	1007	988	11.82
34	A	946	929	6.00
35	A	927	911	12.12
36	A	920	903	43.59
37	A	909	892	7.17
38	A	796	781	2.10
39	A	738	725	8.52
40	A	646	635	15.75
41	A	461	453	0.93
42	A	365	358	0.14
43	A	353	347	0.78
44	A	247	242	0.01
45	A	176	173	0.01
46	A	120	118	0.14
47	A	88	87	0.02
48	A	69	67	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35804.9 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 35160.4 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/3-21G*

A	B	C
0.44349	0.04236	0.04154

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.049	-0.179	-0.437
C2	2.011	-0.208	0.394
C3	0.766	0.595	0.226
C4	-0.468	-0.297	0.081
C5	-1.754	0.509	-0.036
C6	-2.974	-0.393	-0.164
H7	3.052	0.479	-1.314
H8	3.937	-0.801	-0.283
H9	2.026	-0.879	1.267
H10	0.616	1.255	1.107
H11	0.857	1.249	-0.664
H12	-0.347	-0.941	-0.812
H13	-0.538	-0.974	0.958
H14	-1.854	1.160	0.857
H15	-1.682	1.180	-0.915
H16	-3.907	0.191	-0.251
H17	-2.885	-1.036	-1.059
H18	-3.060	-1.053	0.718

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3304	2.5005	3.5574	4.8692	6.0331	1.0971	1.0946	2.1074	3.2189	2.6266	3.5014	3.9303	5.2445	4.9457	6.9688	6.0282	6.2785
C2	1.3304		1.4909	2.5003	3.8568	5.0193	2.1155	2.1260	1.1010	2.1433	2.1390	2.7487	2.7207	4.1254	4.1565	5.9665	5.1739	5.1508
C3	2.5005	1.4909		1.5294	2.5353	3.8876	2.7589	3.5018	2.2005	1.1114	1.1085	2.1628	2.1675	2.7530	2.7632	4.7148	4.2002	4.1945
C4	3.5574	2.5003	1.5294		1.5221	2.5196	3.8652	4.4487	2.8218	2.1535	2.1683	1.1083	1.1101	2.1546	2.1556	3.4893	2.7729	2.7738
C5	4.8692	3.8568	2.5353	1.5221		1.5218	4.9733	5.8451	4.2318	2.7356	2.7859	2.1644	2.1598	1.1090	1.1087	2.1868	2.1707	2.1703
C6	6.0331	5.0193	3.8876	2.5196	1.5218		6.1959	6.9238	5.2229	4.1499	4.1974	2.7602	2.7444	2.1694	2.1691	1.1040	1.1057	1.1057
H7	1.0971	2.1155	2.7589	3.8652	4.9733	6.1959		1.8672	3.0922	3.5213	2.4153	3.7180	4.4903	5.4075	4.8018	7.0456	6.1323	6.6204
H8	1.0946	2.1260	3.5018	4.4487	5.8451	6.9238	1.8672		2.4621	4.1458	3.7196	4.3191	4.6471	6.2188	5.9911	7.9066	6.8700	7.0724
H9	2.1074	1.1010	2.2005	2.8218	4.2318	5.2229	3.0922	2.4621		2.5624	3.1023	3.1555	2.5837	4.4013	4.7690	6.2164	5.4360	5.1177
H10	3.2189	2.1433	1.1114	2.1535	2.7356	4.1499	3.5213	4.1458	2.5624		1.7878	3.0722	2.5147	2.4845	3.0620	4.8414	4.7120	4.3579
H11	2.6266	2.1390	1.1085	2.1683	2.7859	4.1974	2.4153	3.7196	3.1023	1.7878		2.5040	3.0855	3.1094	2.5519	4.8976	4.4022	4.7487
H12	3.5014	2.7487	2.1628	1.1083	2.1644	2.7602	3.7180	4.3191	3.1555	3.0722	2.5040		1.7811	3.0770	2.5083	3.7774	2.5515	3.1164
H13	3.9303	2.7207	2.1675	1.1101	2.1598	2.7444	4.4903	4.6471	2.5837	2.5147	3.0855	1.7811		2.5085	3.0751	3.7642	3.0957	2.5344
H14	5.2445	4.1254	2.7530	2.1546	1.1090	2.1694	5.4075	6.2188	4.4013	2.4845	3.1094	3.0770	2.5085		1.7800	2.5263	3.0911	2.5234
H15	4.9457	4.1565	2.7632	2.1556	1.1087	2.1691	4.8018	5.9911	4.7690	3.0620	2.5519	2.5083	3.0751	1.7800		2.5243	2.5257	3.0905
H16	6.9688	5.9665	4.7148	3.4893	2.1868	1.1040	7.0456	7.9066	6.2164	4.8414	4.8976	3.7774	3.7642	2.5263	2.5243		1.7897	1.7898
H17	6.0282	5.1739	4.2002	2.7729	2.1707	1.1057	6.1323	6.8700	5.4360	4.7120	4.4022	2.5515	3.0957	3.0911	2.5257	1.7897		1.7864
H18	6.2785	5.1508	4.1945	2.7738	2.1703	1.1057	6.6204	7.0724	5.1177	4.3579	4.7487	3.1164	2.5344	2.5234	3.0905	1.7898	1.7864

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	124.725	C1	C2	H9	119.870
C2	C1	H7	120.963	C2	C1	H8	122.195
C2	C3	C4	111.746	C2	C3	H10	110.050
C2	C3	H11	109.878	C3	C2	H9	115.388
C3	C4	C5	112.368	C3	C4	H12	109.112
C3	C4	H13	109.374	C4	C3	H10	108.226
C4	C3	H11	109.531	C4	C5	C6	111.738
C4	C5	H14	108.937	C4	C5	H15	109.040
C5	C4	H12	109.743	C5	C4	H13	109.282
C5	C6	H16	111.798	C5	C6	H17	110.412
C5	C6	H18	110.378	C6	C5	H14	110.113
C6	C5	H15	110.111	H7	C1	H8	116.843
H10	C3	H11	107.293	H12	C4	H13	106.806
H14	C5	H15	106.763	H16	C6	H17	108.178
H16	C6	H18	108.186	H17	C6	H18	107.760

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.420
2	C	-0.154
3	C	-0.479
4	C	-0.394
5	C	-0.426
6	C	-0.627
7	H	0.195
8	H	0.201
9	H	0.198
10	H	0.221
11	H	0.211
12	H	0.216
13	H	0.205
14	H	0.208
15	H	0.210
16	H	0.212
17	H	0.212
18	H	0.211

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

	x	y	z	Total
	-0.407	0.022	0.086	0.417
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.225	-0.965	-0.564
y	-0.965	-40.238	-1.211
z	-0.564	-1.211	-38.960

Traceless
	x	y	z
x	-0.626	-0.965	-0.564
y	-0.965	-0.645	-1.211
z	-0.564	-1.211	1.271

Polar
3z²-r²	2.542
x²-y²	0.013
xy	-0.965
xz	-0.564
yz	-1.211

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

	x	y	z
x	11.876	-0.608	-1.130
y	-0.608	7.481	-0.588
z	-1.130	-0.588	8.157

<r²> (average value of r²) Å²

<r²>	280.607
(<r²>)^1/2	16.751

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

using model chemistry: LSDA/3-21G*

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/3-21G*

States and conformations

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