CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-235.123082
Energy at 298.15K	-235.135383
HF Energy	-234.193504
Nuclear repulsion energy	242.115871

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3120	17.90
2	A'	3170	3032	11.43
3	A'	3162	3025	21.02
4	A'	3152	3015	29.11
5	A'	3146	3009	67.77
6	A'	3069	2937	2.84
7	A'	3065	2933	38.57
8	A'	3061	2928	13.13
9	A'	1747	1671	6.60
10	A'	1513	1447	3.82
11	A'	1506	1440	8.05
12	A'	1495	1431	9.98
13	A'	1461	1398	1.33
14	A'	1427	1365	2.04
15	A'	1421	1360	3.41
16	A'	1360	1301	2.79
17	A'	1329	1271	0.72
18	A'	1202	1150	1.64
19	A'	1118	1069	7.03
20	A'	1010	966	1.47
21	A'	987	944	0.36
22	A'	922	882	1.20
23	A'	745	712	0.78
24	A'	522	499	0.81
25	A'	440	421	0.89
26	A'	331	316	0.11
27	A'	280	268	0.31
28	A'	264	252	0.10
29	A"	3150	3014	10.72
30	A"	3143	3007	10.46
31	A"	3135	2999	18.98
32	A"	3059	2926	25.00
33	A"	1499	1435	0.31
34	A"	1488	1424	0.68
35	A"	1480	1416	6.83
36	A"	1408	1347	3.82
37	A"	1356	1297	2.39
38	A"	1152	1102	2.60
39	A"	1067	1020	0.00
40	A"	977	935	0.18
41	A"	931	891	11.34
42	A"	927	887	20.57
43	A"	740	708	0.57
44	A"	550	526	7.14
45	A"	268	256	0.04
46	A"	213	203	0.36
47	A"	168	161	0.17
48	A"	25	24	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36447.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34868.8 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 CCD/cc-pVDZ

A	B	C
0.14602	0.08232	0.08133

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.961	-1.826	0.000
C2	-0.063	-0.822	0.000
C3	-0.521	0.635	0.000
C4	1.428	-1.100	0.000
C5	-0.063	1.383	1.267
C6	-0.063	1.383	-1.267
H7	-0.647	-2.877	0.000
H8	-2.040	-1.628	0.000
H9	-1.628	0.623	0.000
H10	1.625	-2.185	0.000
H11	1.920	-0.664	-0.889
H12	1.920	-0.664	0.889
H13	-0.493	2.401	1.290
H14	-0.385	0.852	2.181
H15	1.037	1.487	1.299
H16	-0.493	2.401	-1.290
H17	-0.385	0.852	-2.181
H18	1.037	1.487	-1.299

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3477	2.5006	2.4975	3.5656	3.5656	1.0967	1.0968	2.5381	2.6112	3.2314	3.2314	4.4450	3.5015	4.0814	4.4450	3.5015	4.0814
C2	1.3477		1.5267	1.5172	2.5429	2.5429	2.1371	2.1349	2.1291	2.1704	2.1789	2.1789	3.4980	2.7676	2.8681	3.4980	2.7676	2.8681
C3	2.5006	1.5267		2.6094	1.5410	1.5410	3.5146	2.7256	1.1071	3.5439	2.9042	2.9042	2.1875	2.1956	2.1999	2.1875	2.1956	2.1999
C4	2.4975	1.5172	2.6094		3.1617	3.1617	2.7324	3.5081	3.5081	1.1029	1.1055	1.1055	4.1971	3.4430	2.9210	4.1971	3.4430	2.9210
C5	3.5656	2.5429	1.5410	3.1617		2.5343	4.4830	3.8183	2.1522	4.1461	3.5739	2.8751	1.1054	1.1048	1.1056	2.7861	3.5034	2.7940
C6	3.5656	2.5429	1.5410	3.1617	2.5343		4.4830	3.8183	2.1522	4.1461	2.8751	3.5739	2.7861	3.5034	2.7940	1.1054	1.1048	1.1056
H7	1.0967	2.1371	3.5146	2.7324	4.4830	4.4830		1.8709	3.6346	2.3755	3.5041	3.5041	5.4361	4.3278	4.8548	5.4361	4.3278	4.8548
H8	1.0968	2.1349	2.7256	3.5081	3.8183	3.8183	1.8709		2.2879	3.7072	4.1712	4.1712	4.5047	3.6936	4.5669	4.5047	3.6936	4.5669
H9	2.5381	2.1291	1.1071	3.5081	2.1522	2.1522	3.6346	2.2879		4.2972	3.8770	3.8770	2.4731	2.5203	3.0879	2.4731	2.5203	3.0879
H10	2.6112	2.1704	3.5439	1.1029	4.1461	4.1461	2.3755	3.7072	4.2972		1.7865	1.7865	5.2143	4.2452	3.9392	5.2143	4.2452	3.9392
H11	3.2314	2.1789	2.9042	1.1055	3.5739	2.8751	3.5041	4.1712	3.8770	1.7865		1.7782	4.4686	4.1273	3.1926	3.9216	3.0462	2.3608
H12	3.2314	2.1789	2.9042	1.1055	2.8751	3.5739	3.5041	4.1712	3.8770	1.7865	1.7782		3.9216	3.0462	2.3608	4.4686	4.1273	3.1926
H13	4.4450	3.4980	2.1875	4.1971	1.1054	2.7861	5.4361	4.5047	2.4731	5.2143	4.4686	3.9216		1.7903	1.7826	2.5807	3.8027	3.1436
H14	3.5015	2.7676	2.1956	3.4430	1.1048	3.5034	4.3278	3.6936	2.5203	4.2452	4.1273	3.0462	1.7903		1.7899	3.8027	4.3614	3.8124
H15	4.0814	2.8681	2.1999	2.9210	1.1056	2.7940	4.8548	4.5669	3.0879	3.9392	3.1926	2.3608	1.7826	1.7899		3.1436	3.8124	2.5979
H16	4.4450	3.4980	2.1875	4.1971	2.7861	1.1054	5.4361	4.5047	2.4731	5.2143	3.9216	4.4686	2.5807	3.8027	3.1436		1.7903	1.7826
H17	3.5015	2.7676	2.1956	3.4430	3.5034	1.1048	4.3278	3.6936	2.5203	4.2452	3.0462	4.1273	3.8027	4.3614	3.8124	1.7903		1.7899
H18	4.0814	2.8681	2.1999	2.9210	2.7940	1.1056	4.8548	4.5669	3.0879	3.9392	2.3608	3.1926	3.1436	3.8124	2.5979	1.7826	1.7899

picture of 2,3-dimethylbut-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.776	C1	C2	C4	121.209
C2	C1	H7	121.576	C2	C1	H8	121.360
C2	C3	C5	111.975	C2	C3	C6	111.975
C2	C3	H9	106.793	C2	C4	H10	110.864
C2	C4	H11	111.388	C2	C4	H12	111.388
C3	C2	C4	118.015	C3	C5	H13	110.423
C3	C5	H14	111.097	C3	C5	H15	111.384
C3	C6	H16	110.423	C3	C6	H17	111.097
C3	C6	H18	111.384	C5	C3	C6	110.631
C5	C3	H9	107.597	C6	C3	H9	107.597
H7	C1	H8	117.064	H10	C4	H11	107.979
H10	C4	H12	107.979	H11	C4	H12	107.067
H13	C5	H14	108.195	H13	C5	H15	107.460
H14	C5	H15	108.143	H16	C6	H17	108.195
H16	C6	H18	107.460	H17	C6	H18	108.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)

using model chemistry: CCD/cc-pVDZ

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 (2,3-dimethylbut-1-ene)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)