CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-235.590698
Energy at 298.15K	-235.602863
HF Energy	-235.590698
Nuclear repulsion energy	227.330808

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3111	16.46
2	A	3063	3025	5.48
3	A	3048	3012	25.98
4	A	3036	2999	34.51
5	A	3030	2993	49.02
6	A	2998	2962	43.52
7	A	2980	2944	3.19
8	A	2966	2930	14.31
9	A	2962	2927	33.90
10	A	2951	2915	52.17
11	A	2941	2905	1.14
12	A	2929	2894	12.60
13	A	1658	1638	18.46
14	A	1458	1440	7.93
15	A	1447	1430	7.27
16	A	1444	1427	1.96
17	A	1432	1415	0.51
18	A	1424	1407	2.73
19	A	1403	1386	1.04
20	A	1359	1343	2.71
21	A	1338	1321	0.68
22	A	1302	1287	0.81
23	A	1288	1272	0.80
24	A	1279	1264	0.08
25	A	1264	1249	0.50
26	A	1225	1210	1.73
27	A	1204	1189	0.13
28	A	1159	1145	0.40
29	A	1090	1077	2.73
30	A	1046	1033	0.14
31	A	1020	1007	7.46
32	A	1003	991	2.05
33	A	995	983	10.32
34	A	919	907	2.56
35	A	904	893	36.18
36	A	895	884	3.97
37	A	880	869	1.51
38	A	771	762	1.21
39	A	713	705	3.80
40	A	633	625	11.53
41	A	443	438	1.27
42	A	348	344	0.06
43	A	342	338	0.60
44	A	237	234	0.00
45	A	171	169	0.03
46	A	120	118	0.07
47	A	86	85	0.03
48	A	72	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35210.3 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 34784.3 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 PBEPBE/Def2TZVPP

A	B	C
0.45230	0.04130	0.04055

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.089	-0.165	-0.438
C2	2.038	-0.212	0.385
C3	0.775	0.580	0.228
C4	-0.475	-0.303	0.081
C5	-1.773	0.502	-0.022
C6	-3.014	-0.380	-0.171
H7	3.099	0.492	-1.311
H8	3.976	-0.776	-0.269
H9	2.072	-0.889	1.247
H10	0.641	1.228	1.112
H11	0.864	1.249	-0.643
H12	-0.362	-0.939	-0.813
H13	-0.539	-0.991	0.941
H14	-1.876	1.137	0.873
H15	-1.705	1.191	-0.880
H16	-3.929	0.224	-0.245
H17	-2.952	-1.003	-1.075
H18	-3.127	-1.055	0.690

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3361	2.5208	3.6043	4.9250	6.1128	1.0926	1.0905	2.0976	3.2149	2.6446	3.5571	3.9682	5.2980	5.0015	7.0317	6.1320	6.3801
C2	1.3361		1.4997	2.5329	3.8984	5.0853	2.1217	2.1223	1.0963	2.1343	2.1388	2.7793	2.7485	4.1690	4.1927	6.0161	5.2588	5.2421
C3	2.5208	1.4997		1.5376	2.5610	3.9290	2.7893	3.5125	2.2094	1.1047	1.1019	2.1644	2.1688	2.7847	2.7835	4.7410	4.2536	4.2559
C4	3.6043	2.5329	1.5376		1.5306	2.5527	3.9174	4.4901	2.8617	2.1578	2.1743	1.1024	1.1034	2.1602	2.1604	3.5093	2.8215	2.8231
C5	4.9250	3.8984	2.5610	1.5306		1.5297	5.0399	5.8947	4.2809	2.7647	2.8101	2.1657	2.1629	1.1027	1.1025	2.1855	2.1826	2.1827
C6	6.1128	5.0853	3.9290	2.5527	1.5297		6.2797	7.0024	5.3043	4.1947	4.2327	2.7849	2.7817	2.1649	2.1641	1.0988	1.0999	1.1000
H7	1.0926	2.1217	2.7893	3.9174	5.0399	6.2797		1.8604	3.0838	3.5298	2.4532	3.7789	4.5287	5.4722	4.8740	7.1141	6.2376	6.7206
H8	1.0905	2.1223	3.5125	4.4901	5.8947	7.0024	1.8604		2.4376	4.1291	3.7323	4.3757	4.6798	6.2626	6.0430	7.9687	6.9786	7.1734
H9	2.0976	1.0963	2.2094	2.8617	4.2809	5.3043	3.0838	2.4376		2.5589	3.0996	3.1890	2.6303	4.4535	4.8077	6.2829	5.5354	5.2311
H10	3.2149	2.1343	1.1047	2.1578	2.7647	4.1947	3.5298	4.1291	2.5589		1.7700	3.0678	2.5191	2.5306	3.0784	4.8723	4.7619	4.4264
H11	2.6446	2.1388	1.1019	2.1743	2.8101	4.2327	2.4532	3.7323	3.0996	1.7700		2.5145	3.0817	3.1336	2.5802	4.9177	4.4520	4.7974
H12	3.5571	2.7793	2.1644	1.1024	2.1657	2.7849	3.7789	4.3757	3.1890	3.0678	2.5145		1.7635	3.0733	2.5187	3.7945	2.6034	3.1486
H13	3.9682	2.7485	2.1688	1.1034	2.1629	2.7817	4.5287	4.6798	2.6303	2.5191	3.0817	1.7635		2.5144	3.0718	3.7916	3.1446	2.6012
H14	5.2980	4.1690	2.7847	2.1602	1.1027	2.1649	5.4722	6.2626	4.4535	2.5306	3.1336	3.0733	2.5144		1.7621	2.5094	3.0878	2.5308
H15	5.0015	4.1927	2.7835	2.1604	1.1025	2.1641	4.8740	6.0430	4.8077	3.0784	2.5802	2.5187	3.0718	1.7621		2.5072	2.5312	3.0872
H16	7.0317	6.0161	4.7410	3.5093	2.1855	1.0988	7.1141	7.9687	6.2829	4.8723	4.9177	3.7945	3.7916	2.5094	2.5072		1.7754	1.7755
H17	6.1320	5.2588	4.2536	2.8215	2.1826	1.0999	6.2376	6.9786	5.5354	4.7619	4.4520	2.6034	3.1446	3.0878	2.5312	1.7754		1.7744
H18	6.3801	5.2421	4.2559	2.8231	2.1827	1.1000	6.7206	7.1734	5.2311	4.4264	4.7974	3.1486	2.6012	2.5308	3.0872	1.7755	1.7744

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	125.374	C1	C2	H9	118.838
C2	C1	H7	121.433	C2	C1	H8	121.669
C2	C3	C4	113.000	C2	C3	H10	109.120
C2	C3	H11	109.641	C3	C2	H9	115.783
C3	C4	C5	113.167	C3	C4	H12	109.027
C3	C4	H13	109.305	C4	C3	H10	108.380
C4	C3	H11	109.819	C4	C5	C6	113.052
C4	C5	H14	109.159	C4	C5	H15	109.188
C5	C4	H12	109.609	C5	C4	H13	109.328
C5	C6	H16	111.442	C5	C6	H17	111.147
C5	C6	H18	111.150	C6	C5	H14	109.585
C6	C5	H15	109.534	H7	C1	H8	116.898
H10	C3	H11	106.672	H12	C4	H13	106.165
H14	C5	H15	106.084	H16	C6	H17	107.694
H16	C6	H18	107.699	H17	C6	H18	107.524

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.205
2	C	-0.132
3	C	-0.022
4	C	-0.097
5	C	-0.084
6	C	-0.255
7	H	0.071
8	H	0.092
9	H	0.076
10	H	0.062
11	H	0.045
12	H	0.061
13	H	0.051
14	H	0.052
15	H	0.055
16	H	0.081
17	H	0.075
18	H	0.074

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

	x	y	z	Total
	-0.471	0.101	0.117	0.496
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.899	-0.883	-0.440
y	-0.883	-41.308	-1.124
z	-0.440	-1.124	-39.754

Traceless
	x	y	z
x	-1.368	-0.883	-0.440
y	-0.883	-0.481	-1.124
z	-0.440	-1.124	1.850

Polar
3z²-r²	3.700
x²-y²	-0.591
xy	-0.883
xz	-0.440
yz	-1.124

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

	x	y	z
x	15.029	-0.254	-0.932
y	-0.254	9.894	-0.275
z	-0.932	-0.275	10.106

<r²> (average value of r²) Å²

<r²>	287.063
(<r²>)^1/2	16.943

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

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