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 (CS)

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	-234.532947
Energy at 298.15K	-234.545027
HF Energy	-234.532947
Nuclear repulsion energy	227.426372

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	3077	3019	21.27
2	A	3075	3018	27.08
3	A	3062	3004	31.39
4	A	3059	3001	10.41
5	A	3049	2992	17.38
6	A	3034	2977	12.16
7	A	3021	2964	16.16
8	A	2992	2936	11.32
9	A	2982	2926	29.41
10	A	2973	2917	17.25
11	A	2969	2914	25.22
12	A	2936	2881	22.51
13	A	1746	1713	0.46
14	A	1452	1425	7.87
15	A	1440	1413	8.42
16	A	1435	1409	3.81
17	A	1434	1407	10.04
18	A	1419	1392	8.16
19	A	1414	1388	2.46
20	A	1361	1336	9.00
21	A	1360	1334	0.19
22	A	1341	1315	1.43
23	A	1286	1262	1.15
24	A	1279	1255	0.73
25	A	1263	1239	0.01
26	A	1230	1207	2.70
27	A	1201	1179	0.39
28	A	1152	1131	0.08
29	A	1109	1088	5.13
30	A	1093	1073	1.90
31	A	1068	1048	0.18
32	A	1019	1000	0.64
33	A	1016	997	9.49
34	A	964	946	26.85
35	A	911	894	12.60
36	A	889	872	2.33
37	A	846	831	0.91
38	A	755	741	0.99
39	A	727	713	4.52
40	A	520	510	0.21
41	A	386	379	1.23
42	A	303	297	0.82
43	A	283	277	1.69
44	A	247	242	0.12
45	A	219	215	1.17
46	A	141	138	0.31
47	A	103	101	0.07
48	A	77	75	0.34

Unscaled Zero Point Vibrational Energy (zpe) 35356.5 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34695.4 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 LSDA/6-31G**

A	B	C
0.50639	0.04077	0.04022

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	3.158	0.204	-0.158
C2	1.797	-0.379	-0.197
C3	0.727	0.130	0.417
C4	-0.639	-0.445	0.373
C5	-1.674	0.515	-0.188
C6	-3.067	-0.069	-0.180
H7	3.181	1.130	0.440
H8	3.891	-0.499	0.279
H9	3.530	0.444	-1.170
H10	1.669	-1.307	-0.777
H11	0.848	1.062	0.994
H12	-0.961	-0.740	1.395
H13	-0.634	-1.378	-0.225
H14	-1.379	0.799	-1.215
H15	-1.652	1.453	0.400
H16	-3.814	0.631	-0.586
H17	-3.113	-0.993	-0.783
H18	-3.380	-0.336	0.845

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4807	2.4994	3.8888	4.8426	6.2311	1.1027	1.1054	1.1053	2.2100	2.7202	4.5020	4.1090	4.6970	5.0012	6.9986	6.4153	6.6362
C2	1.4807		1.3347	2.5034	3.5848	4.8741	2.1441	2.1508	2.1510	1.1016	2.0964	3.2052	2.6285	3.5375	3.9512	5.7149	4.9836	5.2811
C3	2.4994	1.3347		1.4825	2.5058	3.8455	2.6504	3.2293	3.2369	2.0913	1.1030	2.1355	2.1293	2.7471	2.7225	4.6773	4.1769	4.1548
C4	3.8888	2.5034	1.4825		1.5188	2.5180	4.1327	4.5319	4.5341	2.7185	2.2060	1.1106	1.1079	2.1487	2.1515	3.4869	2.7855	2.7829
C5	4.8426	3.5848	2.5058	1.5188		1.5100	4.9341	5.6764	5.2971	3.8521	2.8384	2.1413	2.1600	1.1059	1.1073	2.1797	2.1675	2.1673
C6	6.2311	4.8741	3.8455	2.5180	1.5100		6.3920	6.9866	6.6909	4.9305	4.2405	2.7135	2.7631	2.1615	2.1575	1.1019	1.1041	1.1043
H7	1.1027	2.1441	2.6504	4.1327	4.9341	6.3920		1.7846	1.7850	3.1155	2.3988	4.6436	4.6133	4.8626	4.8440	7.0874	6.7543	6.7344
H8	1.1054	2.1508	3.2293	4.5319	5.6764	6.9866	1.7846		1.7662	2.5900	3.4941	4.9849	4.6370	5.6300	5.8785	7.8358	7.1020	7.2949
H9	1.1053	2.1510	3.2369	4.5341	5.2971	6.6909	1.7850	1.7662		2.5858	3.5015	5.3059	4.6425	4.9228	5.5085	7.3701	6.8083	7.2400
H10	2.2100	1.1016	2.0913	2.7185	3.8521	4.9305	3.1155	2.5900	2.5858		3.0687	3.4569	2.3685	3.7302	4.4752	5.8182	4.7921	5.3904
H11	2.7202	2.0964	1.1030	2.2060	2.8384	4.2405	2.3988	3.4941	3.5015	3.0687		2.5840	3.1032	3.1478	2.5994	4.9411	4.8031	4.4549
H12	4.5020	3.2052	2.1355	1.1106	2.1413	2.7135	4.6436	4.9849	5.3059	3.4569	2.5840		1.7708	3.0579	2.5050	3.7339	3.0724	2.5129
H13	4.1090	2.6285	2.1293	1.1079	2.1600	2.7631	4.6133	4.6370	4.6425	2.3685	3.1032	1.7708		2.5049	3.0726	3.7793	2.5709	3.1258
H14	4.6970	3.5375	2.7471	2.1487	1.1059	2.1615	4.8626	5.6300	4.9228	3.7302	3.1478	3.0579	2.5049		1.7635	2.5202	2.5303	3.0872
H15	5.0012	3.9512	2.7225	2.1515	1.1073	2.1575	4.8440	5.8785	5.5085	4.4752	2.5994	2.5050	3.0726	1.7635		2.5140	3.0849	2.5260
H16	6.9986	5.7149	4.6773	3.4869	2.1797	1.1019	7.0874	7.8358	7.3701	5.8182	4.9411	3.7339	3.7793	2.5202	2.5140		1.7800	1.7808
H17	6.4153	4.9836	4.1769	2.7855	2.1675	1.1041	6.7543	7.1020	6.8083	4.7921	4.8031	3.0724	2.5709	2.5303	3.0849	1.7800		1.7761
H18	6.6362	5.2811	4.1548	2.7829	2.1673	1.1043	6.7344	7.2949	7.2400	5.3904	4.4549	2.5129	3.1258	3.0872	2.5260	1.7808	1.7761

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.103	C1	C2	H10	116.940
C2	C1	H7	111.340	C2	C1	H8	111.720
C2	C1	H9	111.737	C2	C3	C4	125.315
C2	C3	H11	118.322	C3	C2	H10	117.957
C3	C4	C5	113.204	C3	C4	H12	110.051
C3	C4	H13	109.720	C4	C3	H11	116.355
C4	C5	C6	112.477	C4	C5	H14	108.880
C4	C5	H15	109.024	C5	C4	H12	108.041
C5	C4	H13	109.647	C5	C6	H16	112.184
C5	C6	H17	111.072	C5	C6	H18	111.043
C6	C5	H14	110.481	C6	C5	H15	110.088
H7	C1	H8	107.844	H7	C1	H9	107.881
H8	C1	H9	106.059	H12	C4	H13	105.909
H14	C5	H15	105.650	H16	C6	H17	107.586
H16	C6	H18	107.641	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	-0.474
2	C	-0.080
3	C	-0.062
4	C	-0.283
5	C	-0.244
6	C	-0.425
7	H	0.142
8	H	0.152
9	H	0.151
10	H	0.099
11	H	0.093
12	H	0.132
13	H	0.122
14	H	0.136
15	H	0.128
16	H	0.137
17	H	0.138
18	H	0.137

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

	x	y	z	Total
	0.055	0.033	-0.056	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.889	-0.011	-0.644
y	-0.011	-39.299	1.069
z	-0.644	1.069	-39.777

Traceless
	x	y	z
x	1.649	-0.011	-0.644
y	-0.011	-0.466	1.069
z	-0.644	1.069	-1.183

Polar
3z²-r²	-2.365
x²-y²	1.410
xy	-0.011
xz	-0.644
yz	1.069

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

	x	y	z
x	13.890	-0.198	-0.906
y	-0.198	8.643	0.706
z	-0.906	0.706	8.146

<r²> (average value of r²) Å²

<r²>	291.768
(<r²>)^1/2	17.081

	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 ((E)-2-Hexene)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)