CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-235.699366
Energy at 298.15K	-235.711719
HF Energy	-235.699366
Nuclear repulsion energy	231.169401

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3035	60.56
2	A	3161	3018	0.24
3	A	3155	3013	68.41
4	A	3130	2989	1.73
5	A	3076	2937	0.20
6	A	3061	2923	5.74
7	A	1774	1694	0.87
8	A	1537	1468	8.74
9	A	1528	1459	3.50
10	A	1515	1446	0.80
11	A	1435	1370	0.20
12	A	1362	1301	0.40
13	A	1318	1259	0.05
14	A	1288	1230	0.21
15	A	1104	1054	0.80
16	A	1081	1032	1.25
17	A	1043	996	0.07
18	A	1018	972	1.12
19	A	864	825	1.77
20	A	786	751	0.77
21	A	516	493	0.36
22	A	304	290	0.00
23	A	207	197	0.00
24	A	194	186	0.04
25	A	61	58	0.01
26	B	3162	3019	77.47
27	B	3156	3014	2.04
28	B	3151	3009	2.71
29	B	3122	2981	5.77
30	B	3076	2937	69.93
31	B	3060	2921	47.36
32	B	1536	1467	2.50
33	B	1528	1459	8.79
34	B	1507	1439	1.07
35	B	1460	1394	4.47
36	B	1434	1369	2.56
37	B	1343	1282	13.35
38	B	1300	1242	0.35
39	B	1191	1138	0.20
40	B	1109	1058	6.01
41	B	1062	1014	3.57
42	B	927	885	7.90
43	B	818	781	5.10
44	B	763	729	29.06
45	B	568	543	6.81
46	B	355	339	0.83
47	B	242	231	0.03
48	B	54	52	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36809.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 35146.0 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 B1B95/6-31G**

A	B	C
0.29466	0.05023	0.04791

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.667	0.840
C2	-0.005	-0.667	0.840
C3	-0.005	1.591	-0.338
C4	0.005	-1.591	-0.338
C5	-1.245	2.484	-0.360
C6	1.245	-2.484	-0.360
H7	0.002	1.168	1.808
H8	-0.002	-1.168	1.808
H9	0.062	1.031	-1.274
H10	-0.062	-1.031	-1.274
H11	0.888	2.228	-0.298
H12	-0.888	-2.228	-0.298
H13	-1.212	3.185	-1.198
H14	-2.154	1.886	-0.453
H15	-1.326	3.068	0.561
H16	1.212	-3.185	-1.198
H17	2.154	-1.886	-0.453
H18	1.326	-3.068	0.561

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3342	1.4973	2.5468	2.5108	3.5926	1.0895	2.0747	2.1461	2.7124	2.1237	3.2361	3.4608	2.7964	2.7589	4.5224	3.5787	3.9712
C2	1.3342		2.5468	1.4973	3.5926	2.5108	2.0747	1.0895	2.7124	2.1461	3.2361	2.1237	4.5224	3.5787	3.9712	3.4608	2.7964	2.7589
C3	1.4973	2.5468		3.1814	1.5280	4.2619	2.1870	3.4952	1.0927	2.7840	1.0973	3.9191	2.1768	2.1724	2.1756	5.0031	4.0940	4.9274
C4	2.5468	1.4973	3.1814		4.2619	1.5280	3.4952	2.1870	2.7840	1.0927	3.9191	1.0973	5.0031	4.0940	4.9274	2.1768	2.1724	2.1756
C5	2.5108	3.5926	1.5280	4.2619		5.5564	2.8258	4.4253	2.1570	3.8191	2.1485	4.7253	1.0930	1.0926	1.0938	6.2350	5.5365	6.1866
C6	3.5926	2.5108	4.2619	1.5280	5.5564		4.4253	2.8258	3.8191	2.1570	4.7253	2.1485	6.2350	5.5365	6.1866	1.0930	1.0926	1.0938
H7	1.0895	2.0747	2.1870	3.4952	2.8258	4.4253		2.3365	3.0854	3.7863	2.5183	4.0936	3.8178	3.2051	2.6314	5.4270	4.3668	4.6098
H8	2.0747	1.0895	3.4952	2.1870	4.4253	2.8258	2.3365		3.7863	3.0854	4.0936	2.5183	5.4270	4.3668	4.6098	3.8178	3.2051	2.6314
H9	2.1461	2.7124	1.0927	2.7840	2.1570	3.8191	3.0854	3.7863		2.0649	1.7514	3.5312	2.5041	2.5131	3.0725	4.3708	3.6822	4.6648
H10	2.7124	2.1461	2.7840	1.0927	3.8191	2.1570	3.7863	3.0854	2.0649		3.5312	1.7514	4.3708	3.6822	4.6648	2.5041	2.5131	3.0725
H11	2.1237	3.2361	1.0973	3.9191	2.1485	4.7253	2.5183	4.0936	1.7514	3.5312		4.7958	2.4768	3.0650	2.5182	5.4969	4.3066	5.3823
H12	3.2361	2.1237	3.9191	1.0973	4.7253	2.1485	4.0936	2.5183	3.5312	1.7514	4.7958		5.4969	4.3066	5.3823	2.4768	3.0650	2.5182
H13	3.4608	4.5224	2.1768	5.0031	1.0930	6.2350	3.8178	5.4270	2.5041	4.3708	2.4768	5.4969		1.7701	1.7664	6.8163	6.1320	6.9737
H14	2.7964	3.5787	2.1724	4.0940	1.0926	5.5365	3.2051	4.3668	2.5131	3.6822	3.0650	4.3066	1.7701		1.7640	6.1320	5.7259	6.1377
H15	2.7589	3.9712	2.1756	4.9274	1.0938	6.1866	2.6314	4.6098	3.0725	4.6648	2.5182	5.3823	1.7664	1.7640		6.9737	6.1377	6.6836
H16	4.5224	3.4608	5.0031	2.1768	6.2350	1.0930	5.4270	3.8178	4.3708	2.5041	5.4969	2.4768	6.8163	6.1320	6.9737		1.7701	1.7664
H17	3.5787	2.7964	4.0940	2.1724	5.5365	1.0926	4.3668	3.2051	3.6822	2.5131	4.3066	3.0650	6.1320	5.7259	6.1377	1.7701		1.7640
H18	3.9712	2.7589	4.9274	2.1756	6.1866	1.0938	4.6098	2.6314	4.6648	3.0725	5.3823	2.5182	6.9737	6.1377	6.6836	1.7664	1.7640

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	128.081	C1	C2	H8	117.383
C1	C3	C5	112.186	C1	C3	H9	110.950
C1	C3	H11	108.894	C2	C1	C3	128.081
C2	C1	H7	117.383	C2	C4	C6	112.186
C2	C4	H10	110.950	C2	C4	H12	108.894
C3	C1	H7	114.526	C3	C5	H13	111.224
C3	C5	H14	110.894	C3	C5	H15	111.080
C4	C2	H8	114.526	C4	C6	H16	111.224
C4	C6	H17	110.894	C4	C6	H18	111.080
C5	C3	H9	109.666	C5	C3	H11	108.738
C6	C4	H10	109.666	C6	C4	H12	108.738
H9	C3	H11	106.201	H10	C4	H12	106.201
H13	C5	H14	108.170	H13	C5	H15	107.754
H14	C5	H15	107.566	H16	C6	H17	108.170
H16	C6	H18	107.754	H17	C6	H18	107.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.123
3	C	-0.347
4	C	-0.347
5	C	-0.487
6	C	-0.487
7	H	0.140
8	H	0.140
9	H	0.162
10	H	0.162
11	H	0.165
12	H	0.165
13	H	0.161
14	H	0.168
15	H	0.161
16	H	0.161
17	H	0.168
18	H	0.161

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

	x	y	z	Total
	0.000	0.000	-0.201	0.201
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.846	0.454	0.000
y	0.454	-37.866	0.000
z	0.000	0.000	-38.475

Traceless
	x	y	z
x	-2.675	0.454	0.000
y	0.454	1.795	0.000
z	0.000	0.000	0.881

Polar
3z²-r²	1.761
x²-y²	-2.980
xy	0.454
xz	0.000
yz	0.000

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

	x	y	z
x	7.500	-0.879	0.000
y	-0.879	12.696	0.000
z	0.000	0.000	8.649

<r²> (average value of r²) Å²

<r²>	256.318
(<r²>)^1/2	16.010

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: B1B95/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	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-3-ene)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)