CCCBDB calculation results Page

using model chemistry: LSDA/6-31G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at LSDA/6-31G**

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-234.531700
Energy at 298.15K	-234.543853
HF Energy	-234.531700
Nuclear repulsion energy	231.219954

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	3036	35.98
2	A	3077	3019	22.96
3	A	3076	3018	5.07
4	A	3064	3007	7.29
5	A	3061	3004	28.85
6	A	3036	2980	10.74
7	A	3022	2965	18.31
8	A	3000	2943	10.87
9	A	2981	2926	28.04
10	A	2974	2918	19.78
11	A	2972	2917	17.22
12	A	2942	2887	18.68
13	A	1732	1699	2.12
14	A	1452	1425	7.57
15	A	1441	1414	10.47
16	A	1436	1409	6.39
17	A	1433	1407	1.71
18	A	1420	1393	6.96
19	A	1417	1391	1.30
20	A	1389	1363	13.80
21	A	1362	1336	7.07
22	A	1346	1321	3.12
23	A	1324	1299	0.83
24	A	1270	1246	0.10
25	A	1245	1222	0.90
26	A	1235	1211	0.99
27	A	1203	1180	0.48
28	A	1140	1119	1.87
29	A	1096	1075	2.48
30	A	1073	1053	0.35
31	A	1035	1016	4.57
32	A	1013	994	0.12
33	A	1003	984	6.87
34	A	967	949	0.54
35	A	925	908	6.69
36	A	888	872	10.04
37	A	846	830	4.03
38	A	730	717	3.08
39	A	694	681	31.87
40	A	559	548	10.80
41	A	462	454	1.23
42	A	360	354	0.08
43	A	292	287	0.05
44	A	247	242	0.03
45	A	198	194	0.14
46	A	147	144	0.44
47	A	98	97	0.02
48	A	56	55	0.20

Unscaled Zero Point Vibrational Energy (zpe) 35414.5 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34752.3 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 LSDA/6-31G**

A	B	C
0.28910	0.05043	0.04638

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.459	0.927	-0.090
C2	1.990	-0.479	-0.124
C3	0.756	-0.919	0.151
C4	-0.425	-0.104	0.527
C5	-1.587	-0.276	-0.436
C6	-2.810	0.502	-0.012
H7	1.656	1.635	0.168
H8	3.272	1.061	0.647
H9	2.878	1.233	-1.066
H10	2.746	-1.226	-0.403
H11	0.569	-2.000	0.072
H12	-0.162	0.969	0.595
H13	-0.771	-0.393	1.541
H14	-1.263	0.034	-1.447
H15	-1.830	-1.354	-0.519
H16	-3.649	0.374	-0.715
H17	-3.158	0.181	0.986
H18	-2.590	1.582	0.052

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4821	2.5228	3.1243	4.2358	5.2867	1.1019	1.1053	1.1051	2.1944	3.4882	2.7096	3.8521	4.0616	4.8770	6.1647	5.7676	5.0939
C2	1.4821		1.3382	2.5288	3.5963	4.8998	2.1600	2.1470	2.1460	1.0990	2.0911	2.6913	3.2255	3.5489	3.9388	5.7330	5.3071	5.0253
C3	2.5228	1.3382		1.4835	2.5001	3.8421	2.7081	3.2396	3.2577	2.0875	1.1004	2.1460	2.1314	2.7459	2.7071	4.6717	4.1508	4.1790
C4	3.1243	2.5288	1.4835		1.5192	2.5188	2.7356	3.8782	3.9029	3.4893	2.1889	1.1069	1.1104	2.1488	2.1517	3.4874	2.7859	2.7850
C5	4.2358	3.5963	2.5001	1.5192		1.5099	3.8130	5.1552	4.7553	4.4360	2.8074	2.1556	2.1425	1.1059	1.1073	2.1794	2.1676	2.1674
C6	5.2867	4.8998	3.8421	2.5188	1.5099		4.6108	6.1430	5.8305	5.8310	4.2054	2.7564	2.7147	2.1610	2.1583	1.1019	1.1043	1.1041
H7	1.1019	2.1600	2.7081	2.7356	3.8130	4.6108		1.7807	1.7827	3.1149	3.7959	1.9826	3.4482	3.7009	4.6433	5.5236	5.0945	4.2482
H8	1.1053	2.1470	3.2396	3.8782	5.1552	6.1430	1.7807		1.7658	2.5710	4.1241	3.4357	4.3889	5.1000	5.7641	7.0869	6.4987	5.9155
H9	1.1051	2.1460	3.2577	3.9029	4.7553	5.8305	1.7827	1.7658		2.5509	4.1330	3.4741	4.7704	4.3282	5.3998	6.5922	6.4611	5.5922
H10	2.1944	1.0990	2.0875	3.4893	4.4360	5.8310	3.1149	2.5710	2.5509		2.3583	3.7774	4.1036	4.3302	4.5793	6.5989	6.2258	6.0469
H11	3.4882	2.0911	1.1004	2.1889	2.8074	4.2054	3.7959	4.1241	4.1330	2.3583		3.1026	2.5568	3.1313	2.5546	4.9039	4.4143	4.7766
H12	2.7096	2.6913	2.1460	1.1069	2.1556	2.7564	1.9826	3.4357	3.4741	3.7774	3.1026		1.7669	2.5018	3.0691	3.7720	3.1222	2.5627
H13	3.8521	3.2255	2.1314	1.1104	2.1425	2.7147	3.4482	4.3889	4.7704	4.1036	2.5568	1.7669		3.0586	2.5077	3.7363	2.5170	3.0705
H14	4.0616	3.5489	2.7459	2.1488	1.1059	2.1610	3.7009	5.1000	4.3282	4.3302	3.1313	2.5018	3.0586		1.7629	2.5183	3.0871	2.5310
H15	4.8770	3.9388	2.7071	2.1517	1.1073	2.1583	4.6433	5.7641	5.3998	4.5793	2.5546	3.0691	2.5077	1.7629		2.5157	2.5264	3.0856
H16	6.1647	5.7330	4.6717	3.4874	2.1794	1.1019	5.5236	7.0869	6.5922	6.5989	4.9039	3.7720	3.7363	2.5183	2.5157		1.7806	1.7799
H17	5.7676	5.3071	4.1508	2.7859	2.1676	1.1043	5.0945	6.4987	6.4611	6.2258	4.4143	3.1222	2.5170	3.0871	2.5264	1.7806		1.7762
H18	5.0939	5.0253	4.1790	2.7850	2.1674	1.1041	4.2482	5.9155	5.5922	6.0469	4.7766	2.5627	3.0705	2.5310	3.0856	1.7799	1.7762

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.816	C1	C2	H10	115.664
C2	C1	H7	112.593	C2	C1	H8	111.320
C2	C1	H9	111.258	C2	C3	C4	127.246
C2	C3	H11	117.744	C3	C2	H10	117.519
C3	C4	C5	112.727	C3	C4	H12	111.037
C3	C4	H13	109.672	C4	C3	H11	114.993
C4	C5	C6	112.514	C4	C5	H14	108.866
C4	C5	H15	109.005	C5	C4	H12	109.336
C5	C4	H13	108.125	C5	C6	H16	112.171
C5	C6	H17	111.077	C5	C6	H18	111.080
C6	C5	H14	110.456	C6	C5	H15	110.158
H7	C1	H8	107.560	H7	C1	H9	107.752
H8	C1	H9	106.042	H12	C4	H13	105.660
H14	C5	H16	94.388	H16	C6	H17	107.625
H16	C6	H18	107.571	H17	C6	H18	107.085

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.468
2	C	-0.090
3	C	-0.075
4	C	-0.276
5	C	-0.243
6	C	-0.426
7	H	0.137
8	H	0.154
9	H	0.152
10	H	0.106
11	H	0.100
12	H	0.116
13	H	0.134
14	H	0.137
15	H	0.129
16	H	0.138
17	H	0.137
18	H	0.138

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

	x	y	z	Total
	-0.021	0.224	-0.027	0.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.034	0.798	-0.593
y	0.798	-38.742	0.011
z	-0.593	0.011	-40.537

Traceless
	x	y	z
x	1.606	0.798	-0.593
y	0.798	0.544	0.011
z	-0.593	0.011	-2.149

Polar
3z²-r²	-4.299
x²-y²	0.708
xy	0.798
xz	-0.593
yz	0.011

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

	x	y	z
x	13.257	0.671	-0.679
y	0.671	9.350	0.032
z	-0.679	0.032	7.614

<r²> (average value of r²) Å²

<r²>	258.092
(<r²>)^1/2	16.065

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12 ((Z)-hex-2-ene)

using model chemistry: LSDA/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)