CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-235.497536
Energy at 298.15K	-235.509726
HF Energy	-235.497536
Nuclear repulsion energy	226.570845

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3116	21.22
2	A	3086	3035	6.96
3	A	3064	3013	30.97
4	A	3057	3006	36.59
5	A	3050	3000	50.31
6	A	3015	2965	52.16
7	A	2996	2946	3.06
8	A	2984	2935	10.63
9	A	2979	2929	35.57
10	A	2963	2914	57.93
11	A	2955	2906	1.12
12	A	2942	2893	17.16
13	A	1684	1656	11.54
14	A	1492	1467	4.78
15	A	1482	1457	6.95
16	A	1479	1455	1.15
17	A	1467	1442	0.44
18	A	1458	1434	1.87
19	A	1426	1402	0.80
20	A	1390	1367	1.97
21	A	1365	1342	0.72
22	A	1323	1301	1.10
23	A	1305	1283	0.70
24	A	1292	1271	0.20
25	A	1285	1264	0.57
26	A	1239	1218	4.48
27	A	1221	1200	0.14
28	A	1172	1153	0.36
29	A	1102	1084	2.94
30	A	1055	1037	0.16
31	A	1030	1013	6.30
32	A	1013	996	1.04
33	A	999	982	10.73
34	A	926	910	1.35
35	A	905	890	1.87
36	A	890	875	18.15
37	A	888	873	20.69
38	A	781	768	1.00
39	A	724	712	4.23
40	A	632	621	9.34
41	A	445	438	1.19
42	A	349	344	0.05
43	A	344	339	0.46
44	A	245	241	0.00
45	A	172	169	0.02
46	A	127	125	0.07
47	A	91	90	0.02
48	A	73	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35561.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34974.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.44656	0.04109	0.04035

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.096	-0.174	-0.442
C2	2.045	-0.205	0.392
C3	0.777	0.587	0.226
C4	-0.476	-0.302	0.088
C5	-1.779	0.502	-0.031
C6	-3.022	-0.385	-0.169
H7	3.103	0.468	-1.331
H8	3.990	-0.784	-0.271
H9	2.082	-0.868	1.270
H10	0.639	1.252	1.103
H11	0.863	1.249	-0.657
H12	-0.359	-0.956	-0.797
H13	-0.542	-0.980	0.963
H14	-1.885	1.156	0.856
H15	-1.709	1.181	-0.903
H16	-3.942	0.219	-0.254
H17	-2.957	-1.025	-1.067
H18	-3.136	-1.050	0.705

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3422	2.5305	3.6134	4.9385	6.1275	1.0968	1.0949	2.1077	3.2344	2.6564	3.5600	3.9820	5.3168	5.0135	7.0516	6.1447	6.3975
C2	1.3422		1.5046	2.5412	3.9116	5.1012	2.1313	2.1342	1.1006	2.1463	2.1476	2.7854	2.7601	4.1851	4.2060	6.0370	5.2752	5.2595
C3	2.5305	1.5046		1.5424	2.5700	3.9410	2.8014	3.5278	2.2158	1.1099	1.1067	2.1722	2.1767	2.7944	2.7937	4.7578	4.2680	4.2694
C4	3.6134	2.5412	1.5424		1.5351	2.5602	3.9264	4.5057	2.8736	2.1652	2.1804	1.1071	1.1084	2.1680	2.1681	3.5217	2.8311	2.8318
C5	4.9385	3.9116	2.5700	1.5351		1.5329	5.0520	5.9145	4.2975	2.7740	2.8162	2.1743	2.1706	1.1077	1.1076	2.1933	2.1894	2.1896
C6	6.1275	5.1012	3.9410	2.5602	1.5329		6.2922	7.0234	5.3243	4.2071	4.2428	2.7949	2.7902	2.1719	2.1712	1.1036	1.1047	1.1048
H7	1.0968	2.1313	2.8014	3.9264	5.0520	6.2922		1.8645	3.0976	3.5516	2.4657	3.7815	4.5435	5.4901	4.8832	7.1315	6.2473	6.7367
H8	1.0949	2.1342	3.5278	4.5057	5.9145	7.0234	1.8645		2.4541	4.1544	3.7486	4.3836	4.7004	6.2884	6.0605	7.9947	6.9965	7.1975
H9	2.1077	1.1006	2.2158	2.8736	4.2975	5.3243	3.0976	2.4541		2.5696	3.1112	3.1994	2.6436	4.4722	4.8255	6.3076	5.5566	5.2517
H10	3.2344	2.1463	1.1099	2.1652	2.7740	4.2071	3.5516	4.1544	2.5696		1.7751	3.0797	2.5289	2.5380	3.0890	4.8884	4.7781	4.4402
H11	2.6564	2.1476	1.1067	2.1804	2.8162	4.2428	2.4657	3.7486	3.1112	1.7751		2.5251	3.0928	3.1392	2.5847	4.9313	4.4651	4.8106
H12	3.5600	2.7854	2.1722	1.1071	2.1743	2.7949	3.7815	4.3836	3.1994	3.0797	2.5251		1.7693	3.0861	2.5302	3.8098	2.6133	3.1589
H13	3.9820	2.7601	2.1767	1.1084	2.1706	2.7902	4.5435	4.7004	2.6436	2.5289	3.0928	1.7693		2.5251	3.0840	3.8049	3.1553	2.6084
H14	5.3168	4.1851	2.7944	2.1680	1.1077	2.1719	5.4901	6.2884	4.4722	2.5380	3.1392	3.0861	2.5251		1.7682	2.5184	3.0993	2.5411
H15	5.0135	4.2060	2.7937	2.1681	1.1076	2.1712	4.8832	6.0605	4.8255	3.0890	2.5847	2.5302	3.0840	1.7682		2.5173	2.5405	3.0990
H16	7.0516	6.0370	4.7578	3.5217	2.1933	1.1036	7.1315	7.9947	6.3076	4.8884	4.9313	3.8098	3.8049	2.5184	2.5173		1.7827	1.7827
H17	6.1447	5.2752	4.2680	2.8311	2.1894	1.1047	6.2473	6.9965	5.5566	4.7781	4.4651	2.6133	3.1553	3.0993	2.5405	1.7827		1.7809
H18	6.3975	5.2595	4.2694	2.8318	2.1896	1.1048	6.7367	7.1975	5.2517	4.4402	4.8106	3.1589	2.6084	2.5411	3.0990	1.7827	1.7809

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	118.940
C2	C1	H7	121.488	C2	C1	H8	121.929
C2	C3	C4	113.024	C2	C3	H10	109.430
C2	C3	H11	109.721	C3	C2	H9	115.677
C3	C4	C5	113.248	C3	C4	H12	109.029
C3	C4	H13	109.305	C4	C3	H10	108.338
C4	C3	H11	109.690	C4	C5	C6	113.121
C4	C5	H14	109.170	C4	C5	H15	109.188
C5	C4	H12	109.690	C5	C4	H13	109.326
C5	C6	H16	111.549	C5	C6	H17	111.172
C5	C6	H18	111.184	C6	C5	H14	109.616
C6	C5	H15	109.573	H7	C1	H8	116.583
H10	C3	H11	106.415	H12	C4	H13	105.986
H14	C5	H15	105.919	H16	C6	H17	107.660
H16	C6	H18	107.656	H17	C6	H18	107.425

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.361
2	C	-0.046
3	C	-0.336
4	C	-0.277
5	C	-0.279
6	C	-0.483
7	H	0.142
8	H	0.146
9	H	0.131
10	H	0.155
11	H	0.149
12	H	0.152
13	H	0.143
14	H	0.146
15	H	0.147
16	H	0.157
17	H	0.157
18	H	0.156

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

	x	y	z	Total
	-0.401	0.059	0.111	0.421
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.502	-0.853	-0.393
y	-0.853	-40.154	-1.039
z	-0.393	-1.039	-38.828

Traceless
	x	y	z
x	-1.011	-0.853	-0.393
y	-0.853	-0.489	-1.039
z	-0.393	-1.039	1.500

Polar
3z²-r²	3.000
x²-y²	-0.348
xy	-0.853
xz	-0.393
yz	-1.039

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

	x	y	z
x	12.878	-0.560	-1.102
y	-0.560	8.013	-0.548
z	-1.102	-0.548	8.656

<r²> (average value of r²) Å²

<r²>	287.799
(<r²>)^1/2	16.965

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

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