CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-235.569138
Energy at 298.15K	-235.581492
HF Energy	-235.569138
Nuclear repulsion energy	228.060771

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3113	15.67
2	A	3169	3028	3.74
3	A	3157	3016	25.44
4	A	3139	2999	35.81
5	A	3133	2993	51.39
6	A	3104	2965	46.75
7	A	3086	2948	2.48
8	A	3072	2935	4.58
9	A	3054	2918	41.18
10	A	3047	2911	65.72
11	A	3039	2903	1.94
12	A	3031	2896	11.05
13	A	1732	1654	18.71
14	A	1509	1441	10.12
15	A	1500	1433	9.61
16	A	1497	1430	2.77
17	A	1487	1421	0.59
18	A	1480	1414	2.95
19	A	1452	1387	1.22
20	A	1415	1351	5.05
21	A	1403	1340	0.25
22	A	1353	1292	0.32
23	A	1332	1272	0.83
24	A	1320	1261	0.15
25	A	1310	1251	0.46
26	A	1265	1209	1.09
27	A	1246	1190	0.18
28	A	1199	1145	0.41
29	A	1132	1081	3.45
30	A	1088	1040	0.22
31	A	1057	1009	6.12
32	A	1044	998	5.51
33	A	1029	983	11.98
34	A	951	908	11.88
35	A	943	901	42.42
36	A	925	883	3.05
37	A	912	871	1.78
38	A	796	761	1.46
39	A	735	702	3.34
40	A	652	623	13.95
41	A	458	437	1.08
42	A	360	344	0.10
43	A	354	338	0.60
44	A	245	234	0.00
45	A	175	167	0.05
46	A	124	118	0.08
47	A	89	85	0.03
48	A	73	70	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36465.5 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 34835.5 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 PBE1PBE/6-31+G**

A	B	C
0.45587	0.04156	0.04080

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.083	-0.159	-0.435
C2	2.030	-0.219	0.382
C3	0.771	0.576	0.232
C4	-0.474	-0.302	0.075
C5	-1.768	0.501	-0.020
C6	-3.005	-0.377	-0.172
H7	3.097	0.508	-1.295
H8	3.967	-0.769	-0.272
H9	2.063	-0.904	1.231
H10	0.639	1.215	1.119
H11	0.860	1.251	-0.629
H12	-0.361	-0.928	-0.820
H13	-0.539	-0.995	0.926
H14	-1.870	1.129	0.876
H15	-1.702	1.193	-0.871
H16	-3.918	0.223	-0.240
H17	-2.944	-0.994	-1.076
H18	-3.115	-1.055	0.683

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3340	2.5167	3.5968	4.9135	6.0977	1.0883	1.0863	2.0912	3.2049	2.6395	3.5505	3.9590	5.2833	4.9918	7.0144	6.1183	6.3622
C2	1.3340		1.4972	2.5246	3.8867	5.0679	2.1159	2.1167	1.0919	2.1287	2.1335	2.7690	2.7386	4.1562	4.1825	5.9969	5.2408	5.2220
C3	2.5167	1.4972		1.5314	2.5522	3.9148	2.7833	3.5043	2.2046	1.1004	1.0977	2.1566	2.1601	2.7737	2.7767	4.7254	4.2392	4.2387
C4	3.5968	2.5246	1.5314		1.5255	2.5437	3.9096	4.4791	2.8521	2.1512	2.1656	1.0985	1.0995	2.1531	2.1534	3.4977	2.8111	2.8129
C5	4.9135	3.8867	2.5522	1.5255		1.5242	5.0290	5.8792	4.2677	2.7572	2.8006	2.1588	2.1548	1.0987	1.0986	2.1788	2.1748	2.1748
C6	6.0977	5.0679	3.9148	2.5437	1.5242		6.2668	6.9834	5.2843	4.1808	4.2192	2.7770	2.7690	2.1569	2.1565	1.0948	1.0960	1.0960
H7	1.0883	2.1159	2.7833	3.9096	5.0290	6.2668		1.8535	3.0732	3.5161	2.4488	3.7744	4.5179	5.4559	4.8661	7.0992	6.2281	6.7041
H8	1.0863	2.1167	3.5043	4.4791	5.8792	6.9834	1.8535		2.4296	4.1158	3.7229	4.3656	4.6679	6.2442	6.0289	7.9470	6.9609	7.1521
H9	2.0912	1.0919	2.2046	2.8521	4.2677	5.2843	3.0732	2.4296		2.5547	3.0907	3.1753	2.6210	4.4415	4.7947	6.2611	5.5131	5.2093
H10	3.2049	2.1287	1.1004	2.1512	2.7572	4.1808	3.5161	4.1158	2.5547		1.7622	3.0579	2.5112	2.5229	3.0727	4.8578	4.7466	4.4091
H11	2.6395	2.1335	1.0977	2.1656	2.8006	4.2192	2.4488	3.7229	3.0907	1.7622		2.5059	3.0698	3.1203	2.5747	4.9032	4.4397	4.7800
H12	3.5505	2.7690	2.1566	1.0985	2.1588	2.7770	3.7744	4.3656	3.1753	3.0579	2.5059		1.7567	3.0632	2.5100	3.7830	2.5959	3.1399
H13	3.9590	2.7386	2.1601	1.0995	2.1548	2.7690	4.5179	4.6679	2.6210	2.5112	3.0698	1.7567		2.5069	3.0609	3.7763	3.1292	2.5887
H14	5.2833	4.1562	2.7737	2.1531	1.0987	2.1569	5.4559	6.2442	4.4415	2.5229	3.1203	3.0632	2.5069		1.7555	2.5016	3.0765	2.5213
H15	4.9918	4.1825	2.7767	2.1534	1.0986	2.1565	4.8661	6.0289	4.7947	3.0727	2.5747	2.5100	3.0609	1.7555		2.4996	2.5228	3.0762
H16	7.0144	5.9969	4.7254	3.4977	2.1788	1.0948	7.0992	7.9470	6.2611	4.8578	4.9032	3.7830	3.7763	2.5016	2.4996		1.7686	1.7686
H17	6.1183	5.2408	4.2392	2.8111	2.1748	1.0960	6.2281	6.9609	5.5131	4.7466	4.4397	2.5959	3.1292	3.0765	2.5228	1.7686		1.7677
H18	6.3622	5.2220	4.2387	2.8129	2.1748	1.0960	6.7041	7.1521	5.2093	4.4091	4.7800	3.1399	2.5887	2.5213	3.0762	1.7686	1.7677

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	125.376	C1	C2	H9	118.756
C2	C1	H7	121.408	C2	C1	H8	121.658
C2	C3	C4	112.932	C2	C3	H10	109.112
C2	C3	H11	109.649	C3	C2	H9	115.865
C3	C4	C5	113.211	C3	C4	H12	109.069
C3	C4	H13	109.283	C4	C3	H10	108.540
C4	C3	H11	109.817	C4	C5	C6	113.038
C4	C5	H14	109.182	C4	C5	H15	109.215
C5	C4	H12	109.646	C5	C4	H13	109.272
C5	C6	H16	111.539	C5	C6	H17	111.149
C5	C6	H18	111.145	C6	C5	H14	109.563
C6	C5	H15	109.548	H7	C1	H8	116.934
H10	C3	H11	106.584	H12	C4	H13	106.113
H14	C5	H15	106.055	H16	C6	H17	107.662
H16	C6	H18	107.656	H17	C6	H18	107.499

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.467
2	C	0.231
3	C	-0.460
4	C	-0.389
5	C	-0.197
6	C	-0.668
7	H	0.148
8	H	0.155
9	H	0.147
10	H	0.174
11	H	0.162
12	H	0.172
13	H	0.162
14	H	0.163
15	H	0.164
16	H	0.168
17	H	0.168
18	H	0.166

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

	x	y	z	Total
	-0.461	0.102	0.113	0.486
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.520	-0.937	-0.558
y	-0.937	-41.131	-1.324
z	-0.558	-1.324	-39.558

Traceless
	x	y	z
x	-1.175	-0.937	-0.558
y	-0.937	-0.593	-1.324
z	-0.558	-1.324	1.768

Polar
3z²-r²	3.536
x²-y²	-0.388
xy	-0.937
xz	-0.558
yz	-1.324

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

	x	y	z
x	13.732	-0.179	-0.971
y	-0.179	9.365	-0.190
z	-0.971	-0.190	9.554

<r²> (average value of r²) Å²

<r²>	285.262
(<r²>)^1/2	16.890

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

using model chemistry: PBE1PBE/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 (hex-1-ene)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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