CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-234.224582
Energy at 298.15K	-234.236878
HF Energy	-234.224582
Nuclear repulsion energy	226.195577

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3132	19.15
2	A	3078	3050	4.24
3	A	3064	3036	27.87
4	A	3052	3024	40.16
5	A	3051	3024	45.62
6	A	3029	3001	19.16
7	A	3005	2978	1.85
8	A	2994	2967	6.97
9	A	2977	2950	43.24
10	A	2973	2946	31.43
11	A	2964	2937	0.16
12	A	2954	2927	11.98
13	A	1665	1650	10.39
14	A	1524	1510	7.56
15	A	1520	1506	9.44
16	A	1509	1495	4.92
17	A	1496	1483	0.23
18	A	1487	1473	2.81
19	A	1457	1444	1.42
20	A	1411	1398	5.85
21	A	1350	1338	1.10
22	A	1333	1320	0.83
23	A	1330	1318	0.62
24	A	1319	1307	0.13
25	A	1309	1297	0.48
26	A	1269	1257	0.15
27	A	1245	1234	0.59
28	A	1183	1172	0.50
29	A	1110	1100	6.84
30	A	1051	1042	8.20
31	A	1033	1024	0.74
32	A	1007	998	11.99
33	A	991	982	2.00
34	A	936	928	5.86
35	A	923	914	0.76
36	A	915	906	49.98
37	A	887	879	2.74
38	A	796	789	1.35
39	A	733	727	6.52
40	A	638	632	13.96
41	A	453	449	1.06
42	A	355	352	0.37
43	A	352	349	0.35
44	A	244	241	0.00
45	A	176	174	0.01
46	A	125	124	0.09
47	A	92	91	0.01
48	A	69	69	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35795.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35470.0 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 PBEPBEultrafine/3-21G

A	B	C
0.42909	0.04132	0.04053

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.073	-0.236	-0.443
C2	2.049	-0.160	0.420
C3	0.781	0.632	0.187
C4	-0.469	-0.290	0.117
C5	-1.779	0.508	-0.073
C6	-3.015	-0.418	-0.142
H7	3.059	0.310	-1.393
H8	3.962	-0.839	-0.236
H9	2.089	-0.722	1.364
H10	0.634	1.357	1.014
H11	0.866	1.209	-0.754
H12	-0.342	-1.002	-0.721
H13	-0.536	-0.887	1.049
H14	-1.893	1.222	0.767
H15	-1.708	1.106	-1.003
H16	-3.944	0.164	-0.278
H17	-2.921	-1.124	-0.987
H18	-3.108	-1.007	0.788

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3417	2.5306	3.5864	4.9233	6.0981	1.0959	1.0942	2.1148	3.2574	2.6562	3.5107	3.9588	5.3157	4.9973	7.0300	6.0838	6.3500
C2	1.3417		1.5130	2.5390	3.9172	5.1011	2.1283	2.1339	1.0994	2.1581	2.1567	2.7791	2.7570	4.1918	4.2119	6.0415	5.2540	5.2391
C3	2.5306	1.5130		1.5550	2.5767	3.9523	2.7908	3.5305	2.2202	1.1097	1.1067	2.1808	2.1871	2.7996	2.7991	4.7707	4.2624	4.2636
C4	3.5864	2.5390	1.5550		1.5464	2.5624	3.8840	4.4790	2.8779	2.1761	2.1878	1.1068	1.1084	2.1767	2.1767	3.5265	2.8155	2.8165
C5	4.9233	3.9172	2.5767	1.5464		1.5457	5.0192	5.9000	4.3058	2.7798	2.8200	2.1837	2.1796	1.1077	1.1076	2.2011	2.1917	2.1919
C6	6.0981	5.1011	3.9523	2.5624	1.5457		6.2438	6.9905	5.3298	4.2195	4.2521	2.7967	2.7900	2.1848	2.1842	1.1043	1.1051	1.1052
H7	1.0959	2.1283	2.7908	3.8840	5.0192	6.2438		1.8644	3.1001	3.5735	2.4546	3.7065	4.5073	5.4793	4.8486	7.0921	6.1627	6.6731
H8	1.0942	2.1339	3.5305	4.4790	5.9000	6.9905	1.8644		2.4670	4.1790	3.7483	4.3343	4.6781	6.2884	6.0435	7.9694	6.9299	7.1466
H9	2.1148	1.0994	2.2202	2.8779	4.3058	5.3298	3.1001	2.4670		2.5615	3.1160	3.2144	2.6482	4.4713	4.8329	6.3143	5.5485	5.2366
H10	3.2574	2.1581	1.1097	2.1761	2.7798	4.2195	3.5735	4.1790	2.5615		1.7893	3.0869	2.5308	2.5433	3.1008	4.9042	4.7750	4.4328
H11	2.6562	2.1567	1.1067	2.1878	2.8200	4.2521	2.4546	3.7483	3.1160	1.7893		2.5192	3.0991	3.1508	2.5879	4.9446	4.4537	4.8046
H12	3.5107	2.7791	2.1808	1.1068	2.1837	2.7967	3.7065	4.3343	3.2144	3.0869	2.5192		1.7839	3.0931	2.5279	3.8116	2.5958	3.1515
H13	3.9588	2.7570	2.1871	1.1084	2.1796	2.7900	4.5073	4.6781	2.6482	2.5308	3.0991	1.7839		2.5237	3.0907	3.8051	3.1450	2.5888
H14	5.3157	4.1918	2.7996	2.1767	1.1077	2.1848	5.4793	6.2884	4.4713	2.5433	3.1508	3.0931	2.5237		1.7827	2.5329	3.1041	2.5389
H15	4.9973	4.2119	2.7991	2.1767	1.1076	2.1842	4.8486	6.0435	4.8329	3.1008	2.5879	2.5279	3.0907	1.7827		2.5318	2.5386	3.1038
H16	7.0300	6.0415	4.7707	3.5265	2.2011	1.1043	7.0921	7.9694	6.3143	4.9042	4.9446	3.8116	3.8051	2.5329	2.5318		1.7906	1.7906
H17	6.0838	5.2540	4.2624	2.8155	2.1917	1.1051	6.1627	6.9299	5.5485	4.7750	4.4537	2.5958	3.1450	3.1041	2.5386	1.7906		1.7891
H18	6.3500	5.2391	4.2636	2.8165	2.1919	1.1052	6.6731	7.1466	5.2366	4.4328	4.8046	3.1515	2.5888	2.5389	3.1038	1.7906	1.7891

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	124.755	C1	C2	H9	119.741
C2	C1	H7	121.309	C2	C1	H8	121.995
C2	C3	C4	111.689	C2	C3	H10	109.783
C2	C3	H11	109.855	C3	C2	H9	115.487
C3	C4	C5	112.367	C3	C4	H12	108.862
C3	C4	H13	109.261	C4	C3	H10	108.340
C4	C3	H11	109.405	C4	C5	C6	111.928
C4	C5	H14	109.078	C4	C5	H15	109.085
C5	C4	H12	109.670	C5	C4	H13	109.266
C5	C6	H16	111.224	C5	C6	H17	110.440
C5	C6	H18	110.451	C6	C5	H14	109.745
C6	C5	H15	109.711	H7	C1	H8	116.696
H10	C3	H11	107.670	H12	C4	H13	107.281
H14	C5	H15	107.171	H16	C6	H17	108.276
H16	C6	H18	108.271	H17	C6	H18	108.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.401
2	C	-0.156
3	C	-0.458
4	C	-0.379
5	C	-0.410
6	C	-0.594
7	H	0.188
8	H	0.193
9	H	0.191
10	H	0.212
11	H	0.205
12	H	0.208
13	H	0.198
14	H	0.200
15	H	0.201
16	H	0.201
17	H	0.201
18	H	0.200

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

	x	y	z	Total
	-0.389	0.032	0.080	0.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.407	-1.034	-0.470
y	-1.034	-40.590	-1.002
z	-0.470	-1.002	-38.756

Traceless
	x	y	z
x	-0.734	-1.034	-0.470
y	-1.034	-1.009	-1.002
z	-0.470	-1.002	1.742

Polar
3z²-r²	3.485
x²-y²	0.183
xy	-1.034
xz	-0.470
yz	-1.002

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

	x	y	z
x	12.066	-0.743	-1.084
y	-0.743	7.339	-0.451
z	-1.084	-0.451	8.318

<r²> (average value of r²) Å²

<r²>	286.965
(<r²>)^1/2	16.940

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

using model chemistry: PBEPBEultrafine/3-21G

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/3-21G

States and conformations

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