CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-235.563046
Energy at 298.15K	-235.575209
HF Energy	-235.563046
Nuclear repulsion energy	226.861525

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3119	20.33
2	A	3063	3035	5.77
3	A	3049	3022	30.93
4	A	3039	3012	38.91
5	A	3033	3006	56.85
6	A	3003	2975	48.78
7	A	2984	2957	2.78
8	A	2971	2944	10.82
9	A	2964	2937	40.03
10	A	2954	2927	57.39
11	A	2945	2918	1.59
12	A	2934	2907	14.32
13	A	1660	1645	15.32
14	A	1460	1446	7.95
15	A	1450	1437	8.04
16	A	1447	1434	2.06
17	A	1435	1422	0.45
18	A	1426	1413	2.70
19	A	1399	1386	1.27
20	A	1359	1347	3.35
21	A	1339	1327	0.63
22	A	1301	1289	0.86
23	A	1288	1276	0.81
24	A	1277	1266	0.22
25	A	1265	1254	0.49
26	A	1222	1211	1.39
27	A	1203	1192	0.15
28	A	1156	1145	0.46
29	A	1089	1079	3.03
30	A	1045	1035	0.15
31	A	1019	1009	7.42
32	A	1002	993	1.83
33	A	993	984	12.25
34	A	916	908	1.61
35	A	896	888	24.32
36	A	893	885	17.26
37	A	879	871	1.99
38	A	771	764	1.21
39	A	714	707	3.74
40	A	631	625	11.58
41	A	443	439	1.17
42	A	348	345	0.07
43	A	342	339	0.55
44	A	235	233	0.00
45	A	170	168	0.03
46	A	119	118	0.06
47	A	84	84	0.02
48	A	71	70	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35214.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34894.4 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 PBEPBE/6-311G**

A	B	C
0.45056	0.04112	0.04038

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.097	-0.162	-0.440
C2	2.043	-0.216	0.384
C3	0.777	0.580	0.232
C4	-0.476	-0.304	0.080
C5	-1.777	0.503	-0.023
C6	-3.022	-0.380	-0.172
H7	3.108	0.501	-1.310
H8	3.986	-0.774	-0.274
H9	2.077	-0.899	1.244
H10	0.645	1.224	1.123
H11	0.866	1.256	-0.636
H12	-0.361	-0.939	-0.816
H13	-0.542	-0.995	0.940
H14	-1.881	1.140	0.873
H15	-1.709	1.193	-0.883
H16	-3.938	0.226	-0.246
H17	-2.961	-1.005	-1.077
H18	-3.137	-1.055	0.691

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3385	2.5263	3.6129	4.9366	6.1282	1.0945	1.0924	2.1014	3.2209	2.6508	3.5635	3.9793	5.3097	5.0128	7.0482	6.1485	6.3974
C2	1.3385		1.5030	2.5388	3.9086	5.0980	2.1255	2.1264	1.0982	2.1387	2.1432	2.7824	2.7563	4.1801	4.2035	6.0306	5.2718	5.2560
C3	2.5263	1.5030		1.5410	2.5685	3.9394	2.7956	3.5198	2.2132	1.1068	1.1038	2.1682	2.1729	2.7909	2.7931	4.7530	4.2660	4.2664
C4	3.6129	2.5388	1.5410		1.5342	2.5596	3.9271	4.5010	2.8679	2.1626	2.1783	1.1043	1.1054	2.1647	2.1649	3.5177	2.8290	2.8314
C5	4.9366	3.9086	2.5685	1.5342		1.5329	5.0515	5.9086	4.2920	2.7749	2.8158	2.1706	2.1670	1.1047	1.1045	2.1900	2.1872	2.1873
C6	6.1282	5.0980	3.9394	2.5596	1.5329		6.2963	7.0201	5.3170	4.2063	4.2433	2.7944	2.7867	2.1688	2.1683	1.1008	1.1019	1.1019
H7	1.0945	2.1255	2.7956	3.9271	5.0515	6.2963		1.8631	3.0893	3.5365	2.4598	3.7878	4.5409	5.4825	4.8850	7.1311	6.2566	6.7391
H8	1.0924	2.1264	3.5198	4.5010	5.9086	7.0201	1.8631		2.4427	4.1365	3.7404	4.3840	4.6934	6.2772	6.0563	7.9874	6.9968	7.1934
H9	2.1014	1.0982	2.2132	2.8679	4.2920	5.3170	3.0893	2.4427		2.5632	3.1051	3.1918	2.6379	4.4670	4.8197	6.2980	5.5471	5.2448
H10	3.2209	2.1387	1.1068	2.1626	2.7749	4.2063	3.5365	4.1365	2.5632		1.7727	3.0736	2.5227	2.5392	3.0927	4.8861	4.7755	4.4360
H11	2.6508	2.1432	1.1038	2.1783	2.8158	4.2433	2.4598	3.7404	3.1051	1.7727		2.5207	3.0872	3.1359	2.5876	4.9287	4.4664	4.8084
H12	3.5635	2.7824	2.1682	1.1043	2.1706	2.7944	3.7878	4.3840	3.1918	3.0736	2.5207		1.7665	3.0795	2.5229	3.8050	2.6134	3.1606
H13	3.9793	2.7563	2.1729	1.1054	2.1670	2.7867	4.5409	4.6934	2.6379	2.5227	3.0872	1.7665		2.5206	3.0775	3.7990	3.1493	2.6072
H14	5.3097	4.1801	2.7909	2.1647	1.1047	2.1688	5.4825	6.2772	4.4670	2.5392	3.1359	3.0795	2.5206		1.7651	2.5143	3.0936	2.5353
H15	5.0128	4.2035	2.7931	2.1649	1.1045	2.1683	4.8850	6.0563	4.8197	3.0927	2.5876	2.5229	3.0775	1.7651		2.5117	2.5368	3.0931
H16	7.0482	6.0306	4.7530	3.5177	2.1900	1.1008	7.1311	7.9874	6.2980	4.8861	4.9287	3.8050	3.7990	2.5143	2.5117		1.7782	1.7782
H17	6.1485	5.2718	4.2660	2.8290	2.1872	1.1019	6.2566	6.9968	5.5471	4.7755	4.4664	2.6134	3.1493	3.0936	2.5368	1.7782		1.7774
H18	6.3974	5.2560	4.2664	2.8314	2.1873	1.1019	6.7391	7.1934	5.2448	4.4360	4.8084	3.1606	2.6072	2.5353	3.0931	1.7782	1.7774

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	125.412	C1	C2	H9	118.853
C2	C1	H7	121.447	C2	C1	H8	121.704
C2	C3	C4	113.024	C2	C3	H10	109.127
C2	C3	H11	109.654	C3	C2	H9	115.731
C3	C4	C5	113.275	C3	C4	H12	108.980
C3	C4	H13	109.275	C4	C3	H10	108.405
C4	C3	H11	109.793	C4	C5	C6	113.131
C4	C5	H14	109.147	C4	C5	H15	109.176
C5	C4	H12	109.627	C5	C4	H13	109.288
C5	C6	H16	111.459	C5	C6	H17	111.172
C5	C6	H18	111.172	C6	C5	H14	109.554
C6	C5	H15	109.522	H7	C1	H8	116.848
H10	C3	H11	106.626	H12	C4	H13	106.148
H14	C5	H15	106.066	H16	C6	H17	107.667
H16	C6	H18	107.665	H17	C6	H18	107.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	C	-0.129
3	C	-0.232
4	C	-0.242
5	C	-0.264
6	C	-0.332
7	H	0.104
8	H	0.111
9	H	0.100
10	H	0.131
11	H	0.119
12	H	0.128
13	H	0.120
14	H	0.121
15	H	0.122
16	H	0.121
17	H	0.118
18	H	0.117

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

	x	y	z	Total
	-0.411	0.083	0.115	0.435
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.422	-0.888	-0.436
y	-0.888	-41.080	-1.139
z	-0.436	-1.139	-39.689

Traceless
	x	y	z
x	-1.038	-0.888	-0.436
y	-0.888	-0.525	-1.139
z	-0.436	-1.139	1.563

Polar
3z²-r²	3.125
x²-y²	-0.342
xy	-0.888
xz	-0.436
yz	-1.139

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

	x	y	z
x	14.072	-0.378	-1.052
y	-0.378	9.053	-0.447
z	-1.052	-0.447	9.419

<r²> (average value of r²) Å²

<r²>	288.038
(<r²>)^1/2	16.972

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

using model chemistry: PBEPBE/6-311G**

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/6-311G**

States and conformations

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