CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-235.507725
Energy at 298.15K	-235.519911
HF Energy	-235.507725
Nuclear repulsion energy	226.294811

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3144	16.56
2	A	3068	3050	4.10
3	A	3054	3036	27.79
4	A	3050	3032	31.84
5	A	3042	3024	43.13
6	A	3006	2988	51.42
7	A	2989	2971	2.51
8	A	2975	2957	5.48
9	A	2964	2947	35.10
10	A	2952	2935	63.12
11	A	2944	2927	2.13
12	A	2932	2915	15.68
13	A	1671	1661	13.85
14	A	1433	1424	4.58
15	A	1420	1412	2.84
16	A	1420	1411	4.31
17	A	1409	1400	0.52
18	A	1400	1392	2.36
19	A	1379	1371	0.69
20	A	1346	1338	1.32
21	A	1337	1329	0.49
22	A	1293	1286	1.47
23	A	1277	1269	0.84
24	A	1266	1259	0.26
25	A	1255	1248	0.45
26	A	1209	1202	5.87
27	A	1193	1186	0.13
28	A	1150	1143	0.55
29	A	1087	1081	2.14
30	A	1056	1050	0.17
31	A	1022	1016	3.66
32	A	1005	1000	4.56
33	A	990	985	8.33
34	A	916	910	0.77
35	A	892	887	14.85
36	A	889	883	16.95
37	A	881	876	1.43
38	A	771	766	1.03
39	A	721	717	3.90
40	A	630	627	8.74
41	A	444	441	1.19
42	A	350	348	0.04
43	A	342	340	0.42
44	A	246	245	0.00
45	A	170	169	0.02
46	A	123	122	0.06
47	A	90	89	0.02
48	A	71	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35144.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34941.0 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/cc-pVDZ

A	B	C
0.44833	0.04100	0.04026

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.104	-0.157	-0.441
C2	2.044	-0.220	0.383
C3	0.776	0.576	0.238
C4	-0.478	-0.304	0.078
C5	-1.779	0.502	-0.020
C6	-3.024	-0.377	-0.176
H7	3.115	0.522	-1.310
H8	3.999	-0.775	-0.278
H9	2.077	-0.917	1.241
H10	0.642	1.216	1.141
H11	0.865	1.268	-0.628
H12	-0.362	-0.939	-0.828
H13	-0.545	-1.008	0.938
H14	-1.883	1.139	0.887
H15	-1.710	1.206	-0.879
H16	-3.948	0.232	-0.246
H17	-2.964	-1.001	-1.092
H18	-3.141	-1.066	0.687

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3441	2.5330	3.6223	4.9455	6.1377	1.1027	1.1005	2.1124	3.2324	2.6605	3.5745	3.9924	5.3207	5.0218	7.0654	6.1610	6.4111
C2	1.3441		1.5037	2.5416	3.9115	5.1011	2.1362	2.1376	1.1064	2.1452	2.1506	2.7882	2.7624	4.1856	4.2086	6.0417	5.2788	5.2626
C3	2.5330	1.5037		1.5405	2.5697	3.9399	2.8050	3.5328	2.2201	1.1150	1.1118	2.1748	2.1785	2.7945	2.7969	4.7615	4.2717	4.2716
C4	3.6223	2.5416	1.5405		1.5336	2.5598	3.9391	4.5162	2.8735	2.1669	2.1845	1.1128	1.1139	2.1703	2.1705	3.5261	2.8347	2.8364
C5	4.9455	3.9115	2.5697	1.5336		1.5316	5.0615	5.9239	4.2982	2.7787	2.8195	2.1769	2.1730	1.1132	1.1130	2.1971	2.1937	2.1938
C6	6.1377	5.1011	3.9399	2.5598	1.5316		6.3073	7.0356	5.3216	4.2087	4.2468	2.7978	2.7904	2.1750	2.1744	1.1088	1.1102	1.1103
H7	1.1027	2.1362	2.8050	3.9391	5.0615	6.3073		1.8789	3.1074	3.5503	2.4667	3.8024	4.5594	5.4941	4.8918	7.1486	6.2707	6.7564
H8	1.1005	2.1376	3.5328	4.5162	5.9239	7.0356	1.8789		2.4541	4.1534	3.7580	4.3994	4.7098	6.2946	6.0728	8.0112	7.0147	7.2115
H9	2.1124	1.1064	2.2201	2.8735	4.2982	5.3216	3.1074	2.4541		2.5733	3.1205	3.1986	2.6407	4.4760	4.8311	6.3112	5.5552	5.2497
H10	3.2324	2.1452	1.1150	2.1669	2.7787	4.2087	3.5503	4.1534	2.5733		1.7836	3.0876	2.5295	2.5388	3.0999	4.8950	4.7862	4.4418
H11	2.6605	2.1506	1.1118	2.1845	2.8195	4.2468	2.4667	3.7580	3.1205	1.7836		2.5336	3.1018	3.1403	2.5874	4.9381	4.4752	4.8195
H12	3.5745	2.7882	2.1748	1.1128	2.1769	2.7978	3.8024	4.3994	3.1986	3.0876	2.5336		1.7768	3.0942	2.5339	3.8170	2.6159	3.1677
H13	3.9924	2.7624	2.1785	1.1139	2.1730	2.7904	4.5594	4.7098	2.6407	2.5295	3.1018	1.7768		2.5307	3.0920	3.8107	3.1580	2.6093
H14	5.3207	4.1856	2.7945	2.1703	1.1132	2.1750	5.4941	6.2946	4.4760	2.5388	3.1403	3.0942	2.5307		1.7754	2.5241	3.1091	2.5471
H15	5.0218	4.2086	2.7969	2.1705	1.1130	2.1744	4.8918	6.0728	4.8311	3.0999	2.5874	2.5339	3.0920	1.7754		2.5221	2.5480	3.1087
H16	7.0654	6.0417	4.7615	3.5261	2.1971	1.1088	7.1486	8.0112	6.3112	4.8950	4.9381	3.8170	3.8107	2.5241	2.5221		1.7903	1.7904
H17	6.1610	5.2788	4.2717	2.8347	2.1937	1.1102	6.2707	7.0147	5.5552	4.7862	4.4752	2.6159	3.1580	3.1091	2.5480	1.7903		1.7885
H18	6.4111	5.2626	4.2716	2.8364	2.1938	1.1103	6.7564	7.2115	5.2497	4.4418	4.8195	3.1677	2.6093	2.5471	3.1087	1.7904	1.7885

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	125.514	C1	C2	H9	118.770
C2	C1	H7	121.319	C2	C1	H8	121.640
C2	C3	C4	113.204	C2	C3	H10	109.100
C2	C3	H11	109.712	C3	C2	H9	115.712
C3	C4	C5	113.423	C3	C4	H12	109.039
C3	C4	H13	109.261	C4	C3	H10	108.302
C4	C3	H11	109.845	C4	C5	C6	113.252
C4	C5	H14	109.132	C4	C5	H15	109.161
C5	C4	H12	109.663	C5	C4	H13	109.300
C5	C6	H16	111.630	C5	C6	H17	111.271
C5	C6	H18	111.275	C6	C5	H14	109.632
C6	C5	H15	109.600	H7	C1	H8	117.041
H10	C3	H11	106.441	H12	C4	H13	105.877
H14	C5	H15	105.791	H16	C6	H17	107.573
H16	C6	H18	107.572	H17	C6	H18	107.306

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.006
2	C	-0.088
3	C	0.016
4	C	-0.050
5	C	-0.072
6	C	-0.047
7	H	0.015
8	H	0.023
9	H	-0.008
10	H	0.031
11	H	0.012
12	H	0.024
13	H	0.018
14	H	0.020
15	H	0.022
16	H	0.027
17	H	0.032
18	H	0.031

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

	x	y	z	Total
	-0.439	0.081	0.121	0.463
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.136	-0.781	-0.373
y	-0.781	-40.670	-1.003
z	-0.373	-1.003	-39.521

Traceless
	x	y	z
x	-1.041	-0.781	-0.373
y	-0.781	-0.341	-1.003
z	-0.373	-1.003	1.382

Polar
3z²-r²	2.764
x²-y²	-0.466
xy	-0.781
xz	-0.373
yz	-1.003

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

	x	y	z
x	13.814	-0.449	-1.087
y	-0.449	8.767	-0.559
z	-1.087	-0.559	9.186

<r²> (average value of r²) Å²

<r²>	288.774
(<r²>)^1/2	16.993

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

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