CCCBDB calculation results Page

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

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.950547
Energy at 298.15K	-235.962830
HF Energy	-235.950547
Nuclear repulsion energy	227.941656

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3093	20.04
2	A	3123	3014	5.61
3	A	3110	3002	28.19
4	A	3084	2976	44.71
5	A	3080	2973	66.97
6	A	3054	2948	44.99
7	A	3036	2930	4.87
8	A	3021	2916	13.76
9	A	3017	2912	38.72
10	A	3007	2902	57.97
11	A	2999	2895	0.61
12	A	2988	2884	14.79
13	A	1697	1638	18.22
14	A	1518	1465	5.69
15	A	1508	1456	5.98
16	A	1505	1453	1.38
17	A	1493	1441	0.48
18	A	1485	1434	2.41
19	A	1459	1408	0.98
20	A	1414	1365	1.29
21	A	1386	1338	0.74
22	A	1350	1303	0.74
23	A	1333	1287	0.65
24	A	1324	1278	0.08
25	A	1309	1264	0.44
26	A	1268	1224	4.76
27	A	1247	1204	0.07
28	A	1197	1155	0.25
29	A	1121	1082	2.27
30	A	1056	1019	0.13
31	A	1047	1010	11.46
32	A	1029	993	8.56
33	A	1015	980	0.85
34	A	946	913	35.55
35	A	935	902	6.88
36	A	917	885	1.32
37	A	895	864	1.02
38	A	786	758	1.06
39	A	724	699	2.66
40	A	646	624	11.46
41	A	442	427	1.33
42	A	349	337	0.07
43	A	340	328	0.53
44	A	237	229	0.00
45	A	168	163	0.05
46	A	120	116	0.06
47	A	86	83	0.03
48	A	71	69	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36073.1 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 34817.8 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/aug-cc-pVTZ

A	B	C
0.45630	0.04144	0.04068

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.085	-0.158	-0.436
C2	2.036	-0.219	0.381
C3	0.774	0.577	0.232
C4	-0.475	-0.305	0.076
C5	-1.770	0.502	-0.020
C6	-3.012	-0.377	-0.171
H7	3.097	0.506	-1.294
H8	3.967	-0.766	-0.275
H9	2.070	-0.901	1.229
H10	0.641	1.211	1.118
H11	0.863	1.249	-0.628
H12	-0.363	-0.929	-0.817
H13	-0.539	-0.994	0.927
H14	-1.871	1.128	0.873
H15	-1.704	1.190	-0.870
H16	-3.920	0.226	-0.240
H17	-2.951	-0.992	-1.073
H18	-3.122	-1.051	0.683

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3301	2.5146	3.5988	4.9170	6.1061	1.0855	1.0836	2.0860	3.2024	2.6368	3.5536	3.9601	5.2845	4.9934	7.0182	6.1258	6.3695
C2	1.3301		1.4992	2.5309	3.8949	5.0807	2.1109	2.1114	1.0888	2.1287	2.1325	2.7746	2.7439	4.1622	4.1878	6.0054	5.2517	5.2338
C3	2.5146	1.4992		1.5368	2.5579	3.9249	2.7800	3.5006	2.2038	1.0976	1.0945	2.1591	2.1617	2.7772	2.7805	4.7311	4.2469	4.2464
C4	3.5988	2.5309	1.5368		1.5298	2.5502	3.9104	4.4793	2.8563	2.1516	2.1677	1.0953	1.0962	2.1544	2.1547	3.5008	2.8145	2.8165
C5	4.9170	3.8949	2.5579	1.5298		1.5287	5.0310	5.8813	4.2750	2.7591	2.8032	2.1597	2.1568	1.0957	1.0955	2.1789	2.1758	2.1757
C6	6.1061	5.0807	3.9249	2.5502	1.5287		6.2735	6.9906	5.2970	4.1865	4.2263	2.7818	2.7754	2.1580	2.1575	1.0925	1.0934	1.0935
H7	1.0855	2.1109	2.7800	3.9104	5.0310	6.2735		1.8477	3.0658	3.5134	2.4469	3.7762	4.5165	5.4557	4.8675	7.1015	6.2342	6.7088
H8	1.0836	2.1114	3.5006	4.4793	5.8813	6.9906	1.8477		2.4246	4.1119	3.7176	4.3672	4.6689	6.2442	6.0282	7.9497	6.9672	7.1593
H9	2.0860	1.0888	2.2038	2.8563	4.2750	5.2970	3.0658	2.4246		2.5519	3.0862	3.1791	2.6277	4.4470	4.7979	6.2698	5.5236	5.2228
H10	3.2024	2.1287	1.0976	2.1516	2.7591	4.1865	3.5134	4.1119	2.5519		1.7599	3.0550	2.5077	2.5256	3.0747	4.8602	4.7489	4.4120
H11	2.6368	2.1325	1.0945	2.1677	2.8032	4.2263	2.4469	3.7176	3.0862	1.7599		2.5065	3.0674	3.1209	2.5785	4.9065	4.4452	4.7836
H12	3.5536	2.7746	2.1591	1.0953	2.1597	2.7818	3.7762	4.3672	3.1791	3.0550	2.5065		1.7540	3.0603	2.5083	3.7845	2.6007	3.1428
H13	3.9601	2.7439	2.1617	1.0962	2.1568	2.7754	4.5165	4.6689	2.6277	2.5077	3.0674	1.7540		2.5064	3.0589	3.7796	3.1329	2.5956
H14	5.2845	4.1622	2.7772	2.1544	1.0957	2.1580	5.4557	6.2442	4.4470	2.5256	3.1209	3.0603	2.5064		1.7528	2.5005	3.0739	2.5198
H15	4.9934	4.1878	2.7805	2.1547	1.0955	2.1575	4.8675	6.0282	4.7979	3.0747	2.5785	2.5083	3.0589	1.7528		2.4980	2.5213	3.0733
H16	7.0182	6.0054	4.7311	3.5008	2.1789	1.0925	7.1015	7.9497	6.2698	4.8602	4.9065	3.7845	3.7796	2.5005	2.4980		1.7660	1.7660
H17	6.1258	5.2517	4.2469	2.8145	2.1758	1.0934	6.2342	6.9672	5.5236	4.7489	4.4452	2.6007	3.1329	3.0739	2.5213	1.7660		1.7650
H18	6.3695	5.2338	4.2464	2.8165	2.1757	1.0935	6.7088	7.1593	5.2228	4.4120	4.7836	3.1428	2.5956	2.5198	3.0733	1.7660	1.7650

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	125.325	C1	C2	H9	118.824
C2	C1	H7	121.488	C2	C1	H8	121.694
C2	C3	C4	112.936	C2	C3	H10	109.138
C2	C3	H11	109.617	C3	C2	H9	115.848
C3	C4	C5	113.048	C3	C4	H12	109.083
C3	C4	H13	109.223	C4	C3	H10	108.362
C4	C3	H11	109.791	C4	C5	C6	112.986
C4	C5	H14	109.166	C4	C5	H15	109.204
C5	C4	H12	109.610	C5	C4	H13	109.326
C5	C6	H16	111.369	C5	C6	H17	111.065
C5	C6	H18	111.056	C6	C5	H14	109.526
C6	C5	H15	109.492	H7	C1	H8	116.818
H10	C3	H11	106.802	H12	C4	H13	106.329
H14	C5	H15	106.243	H16	C6	H17	107.778
H16	C6	H18	107.780	H17	C6	H18	107.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.588
2	C	-0.096
3	C	0.310
4	C	0.080
5	C	-0.009
6	C	-0.384
7	H	0.042
8	H	0.223
9	H	0.061
10	H	0.033
11	H	-0.051
12	H	0.058
13	H	0.029
14	H	0.039
15	H	0.023
16	H	0.044
17	H	0.091
18	H	0.095

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

	x	y	z	Total
	-0.463	0.109	0.109	0.488
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	14.968	-0.135	-0.826
y	-0.135	10.154	-0.158
z	-0.826	-0.158	10.167

<r²> (average value of r²) Å²

<r²>	285.880
(<r²>)^1/2	16.908

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

using model chemistry: TPSSh/aug-cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H12 (hex-1-ene)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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