CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-235.812828
Energy at 298.15K	-235.825181
HF Energy	-235.812828
Nuclear repulsion energy	226.650325

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3121	33.70
2	A	3159	3039	8.84
3	A	3139	3020	38.60
4	A	3116	2998	54.08
5	A	3113	2995	79.79
6	A	3082	2965	57.59
7	A	3059	2944	3.83
8	A	3046	2930	11.54
9	A	3036	2921	41.29
10	A	3024	2910	77.49
11	A	3017	2902	0.62
12	A	3003	2889	23.48
13	A	1719	1653	11.01
14	A	1562	1503	5.83
15	A	1554	1495	7.15
16	A	1551	1492	1.71
17	A	1540	1482	0.37
18	A	1532	1474	2.00
19	A	1500	1443	0.84
20	A	1461	1405	2.54
21	A	1405	1352	0.88
22	A	1382	1329	0.90
23	A	1362	1310	0.75
24	A	1349	1298	0.06
25	A	1335	1284	0.52
26	A	1311	1261	1.50
27	A	1275	1227	0.17
28	A	1226	1179	0.38
29	A	1144	1101	3.94
30	A	1076	1035	3.23
31	A	1072	1031	5.67
32	A	1048	1008	11.09
33	A	1030	991	0.93
34	A	974	937	49.05
35	A	956	920	7.22
36	A	944	908	0.48
37	A	912	878	1.91
38	A	816	785	1.07
39	A	750	722	4.07
40	A	655	630	11.76
41	A	455	438	1.06
42	A	356	342	0.11
43	A	351	338	0.41
44	A	237	228	0.00
45	A	171	165	0.01
46	A	120	115	0.07
47	A	87	84	0.02
48	A	69	67	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36660.4 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 35271.0 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 TPSSh/6-31G

A	B	C
0.45047	0.04097	0.04021

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.104	-0.164	-0.437
C2	2.048	-0.217	0.388
C3	0.779	0.584	0.229
C4	-0.477	-0.308	0.075
C5	-1.781	0.506	-0.024
C6	-3.029	-0.382	-0.168
H7	3.118	0.492	-1.304
H8	3.990	-0.770	-0.276
H9	2.074	-0.890	1.246
H10	0.639	1.229	1.111
H11	0.866	1.250	-0.640
H12	-0.364	-0.935	-0.821
H13	-0.542	-0.995	0.932
H14	-1.881	1.138	0.870
H15	-1.716	1.191	-0.882
H16	-3.941	0.221	-0.239
H17	-2.966	-1.003	-1.070
H18	-3.135	-1.052	0.693

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3411	2.5312	3.6199	4.9480	6.1426	1.0876	1.0858	2.1022	3.2268	2.6551	3.5729	3.9815	5.3150	5.0262	7.0584	6.1599	6.4018
C2	1.3411		1.5086	2.5455	3.9182	5.1097	2.1240	2.1261	1.0914	2.1443	2.1459	2.7912	2.7577	4.1833	4.2141	6.0376	5.2799	5.2580
C3	2.5312	1.5086		1.5483	2.5740	3.9489	2.7981	3.5213	2.2107	1.1017	1.0983	2.1715	2.1752	2.7916	2.7979	4.7575	4.2699	4.2674
C4	3.6199	2.5455	1.5483		1.5407	2.5648	3.9327	4.5045	2.8672	2.1638	2.1772	1.0989	1.1003	2.1667	2.1672	3.5186	2.8264	2.8284
C5	4.9480	3.9182	2.5740	1.5407		1.5385	5.0637	5.9161	4.2931	2.7693	2.8174	2.1726	2.1690	1.0997	1.0995	2.1894	2.1855	2.1853
C6	6.1426	5.1097	3.9489	2.5648	1.5385		6.3121	7.0306	5.3203	4.2057	4.2490	2.7991	2.7883	2.1698	2.1695	1.0959	1.0968	1.0969
H7	1.0876	2.1240	2.7981	3.9327	5.0637	6.3121		1.8469	3.0828	3.5386	2.4674	3.7939	4.5392	5.4894	4.9024	7.1445	6.2695	6.7433
H8	1.0858	2.1261	3.5213	4.5045	5.9161	7.0306	1.8469		2.4496	4.1415	3.7383	4.3908	4.6952	6.2787	6.0639	7.9932	7.0048	7.1958
H9	2.1022	1.0914	2.2107	2.8672	4.2931	5.3203	3.0828	2.4496		2.5637	3.0985	3.1966	2.6368	4.4609	4.8196	6.2954	5.5479	5.2408
H10	3.2268	2.1443	1.1017	2.1638	2.7693	4.2057	3.5386	4.1415	2.5637		1.7662	3.0692	2.5243	2.5328	3.0856	4.8804	4.7682	4.4294
H11	2.6551	2.1459	1.0983	2.1772	2.8174	4.2490	2.4674	3.7383	3.0985	1.7662		2.5132	3.0806	3.1365	2.5936	4.9321	4.4656	4.8041
H12	3.5729	2.7912	2.1715	1.0989	2.1726	2.7991	3.7939	4.3908	3.1966	3.0692	2.5132		1.7626	3.0753	2.5198	3.8044	2.6148	3.1597
H13	3.9815	2.7577	2.1752	1.1003	2.1690	2.7883	4.5392	4.6952	2.6368	2.5243	3.0806	1.7626		2.5192	3.0736	3.7959	3.1439	2.6046
H14	5.3150	4.1833	2.7916	2.1667	1.0997	2.1698	5.4894	6.2787	4.4609	2.5328	3.1365	3.0753	2.5192		1.7613	2.5135	3.0868	2.5300
H15	5.0262	4.2141	2.7979	2.1672	1.0995	2.1695	4.9024	6.0639	4.8196	3.0856	2.5936	2.5198	3.0736	1.7613		2.5111	2.5321	3.0864
H16	7.0584	6.0376	4.7575	3.5186	2.1894	1.0959	7.1445	7.9932	6.2954	4.8804	4.9321	3.8044	3.7959	2.5135	2.5111		1.7726	1.7727
H17	6.1599	5.2799	4.2699	2.8264	2.1855	1.0968	6.2695	7.0048	5.5479	4.7682	4.4656	2.6148	3.1439	3.0868	2.5321	1.7726		1.7719
H18	6.4018	5.2580	4.2674	2.8284	2.1853	1.0969	6.7433	7.1958	5.2408	4.4294	4.8041	3.1597	2.6046	2.5300	3.0864	1.7727	1.7719

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	125.208	C1	C2	H9	119.238
C2	C1	H7	121.634	C2	C1	H8	121.992
C2	C3	C4	112.751	C2	C3	H10	109.482
C2	C3	H11	109.808	C3	C2	H9	115.551
C3	C4	C5	112.871	C3	C4	H12	109.046
C3	C4	H13	109.252	C4	C3	H10	108.295
C4	C3	H11	109.522	C4	C5	C6	112.804
C4	C5	H14	109.140	C4	C5	H15	109.198
C5	C4	H12	109.649	C5	C4	H13	109.285
C5	C6	H16	111.316	C5	C6	H17	110.943
C5	C6	H18	110.928	C6	C5	H14	109.542
C6	C5	H15	109.530	H7	C1	H8	116.374
H10	C3	H11	106.796	H12	C4	H13	106.539
H14	C5	H15	106.426	H16	C6	H17	107.875
H16	C6	H18	107.880	H17	C6	H18	107.748

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.338
2	C	-0.070
3	C	-0.339
4	C	-0.272
5	C	-0.283
6	C	-0.447
7	H	0.139
8	H	0.142
9	H	0.141
10	H	0.155
11	H	0.150
12	H	0.151
13	H	0.142
14	H	0.144
15	H	0.145
16	H	0.147
17	H	0.148
18	H	0.147

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

	x	y	z	Total
	-0.387	0.053	0.107	0.405
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.353	-0.519	-1.190
y	-0.519	7.772	-0.588
z	-1.190	-0.588	8.473

<r²> (average value of r²) Å²

<r²>	288.384
(<r²>)^1/2	16.982

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

using model chemistry: TPSSh/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: TPSSh/6-31G

States and conformations

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