CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-233.501786
Energy at 298.15K	-233.512958
HF Energy	-233.501786
Nuclear repulsion energy	200.233118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3851	3702	14.28
2	A'	3137	3015	41.64
3	A'	3129	3007	7.58
4	A'	3111	2990	53.08
5	A'	3055	2936	9.17
6	A'	3039	2921	29.72
7	A'	1510	1451	10.23
8	A'	1501	1442	3.61
9	A'	1478	1421	0.09
10	A'	1419	1364	6.38
11	A'	1403	1349	40.90
12	A'	1365	1312	21.33
13	A'	1247	1198	51.31
14	A'	1163	1118	58.34
15	A'	1028	988	10.68
16	A'	949	912	36.10
17	A'	931	895	0.81
18	A'	764	734	2.00
19	A'	457	439	9.00
20	A'	411	395	0.28
21	A'	339	325	1.25
22	A'	270	260	0.08
23	A"	3134	3012	33.33
24	A"	3127	3005	4.28
25	A"	3105	2984	3.02
26	A"	3035	2917	17.10
27	A"	1492	1434	3.12
28	A"	1473	1416	0.07
29	A"	1465	1408	0.04
30	A"	1390	1336	22.68
31	A"	1267	1217	19.90
32	A"	1044	1004	1.02
33	A"	953	916	0.00
34	A"	916	880	0.13
35	A"	465	447	11.34
36	A"	341	327	13.59
37	A"	289	277	58.44
38	A"	253	243	29.48
39	A"	208	200	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.017	0.000
O2	-0.483	1.360	0.000
C3	1.513	0.141	0.000
C4	-0.483	-0.701	1.254
C5	-0.483	-0.701	-1.254
H6	-1.442	1.330	0.000
H7	1.984	-0.842	0.000
H8	1.845	0.688	-0.884
H9	1.845	0.688	0.884
H10	-0.092	-1.719	1.305
H11	-0.092	-1.719	-1.305
H12	-0.161	-0.160	2.144
H13	-1.575	-0.763	1.267
H14	-0.161	-0.160	-2.144
H15	-1.575	-0.763	-1.267

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4278	1.5180	1.5234	1.5234	1.9509	2.1622	2.1530	2.1530	2.1740	2.1740	2.1577	2.1669	2.1577	2.1669
O2	1.4278		2.3387	2.4129	2.4129	0.9601	3.3075	2.5795	2.5795	3.3677	3.3677	2.6482	2.7036	2.6482	2.7036
C3	1.5180	2.3387		2.5031	2.5031	3.1856	1.0909	1.0908	1.0908	2.7823	2.7823	2.7370	3.4582	2.7370	3.4582
C4	1.5234	2.4129	2.5031		2.5078	2.5727	2.7711	3.4523	2.7359	1.0920	2.7819	1.0908	1.0937	3.4562	2.7482
C5	1.5234	2.4129	2.5031	2.5078		2.5727	2.7711	2.7359	3.4523	2.7819	1.0920	3.4562	2.7482	1.0908	1.0937
H6	1.9509	0.9601	3.1856	2.5727	2.5727		4.0574	3.4645	3.4645	3.5815	3.5815	2.9087	2.4510	2.9087	2.4510
H7	2.1622	3.3075	1.0909	2.7711	2.7711	4.0574		1.7725	1.7725	2.6043	2.6043	3.1091	3.7787	3.1091	3.7787
H8	2.1530	2.5795	1.0908	3.4523	2.7359	3.4645	1.7725		1.7677	3.7865	3.1181	3.7300	4.2930	2.5162	3.7348
H9	2.1530	2.5795	1.0908	2.7359	3.4523	3.4645	1.7725	1.7677		3.1181	3.7865	2.5162	3.7348	3.7300	4.2930
H10	2.1740	3.3677	2.7823	1.0920	2.7819	3.5815	2.6043	3.7865	3.1181		2.6106	1.7724	1.7647	3.7865	3.1195
H11	2.1740	3.3677	2.7823	2.7819	1.0920	3.5815	2.6043	3.1181	3.7865	2.6106		3.7865	3.1195	1.7724	1.7647
H12	2.1577	2.6482	2.7370	1.0908	3.4562	2.9087	3.1091	3.7300	2.5162	1.7724	3.7865		1.7700	4.2889	3.7422
H13	2.1669	2.7036	3.4582	1.0937	2.7482	2.4510	3.7787	4.2930	3.7348	1.7647	3.1195	1.7700		3.7422	2.5348
H14	2.1577	2.6482	2.7370	3.4562	1.0908	2.9087	3.1091	2.5162	3.7300	3.7865	1.7724	4.2889	3.7422		1.7700
H15	2.1669	2.7036	3.4582	2.7482	1.0937	2.4510	3.7787	3.7348	4.2930	3.1195	1.7647	3.7422	2.5348	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.869	C1	C5	H3	34.542
C1	C5	H4	34.608	C1	C9	H6	30.663
C1	C9	H7	66.019	C1	C9	H8	65.762
C1	C13	H10	66.224	C1	C13	H11	44.149
C1	C13	H12	65.568	C1	O15	H14	65.568
H2	C5	H3	56.778	H2	C5	H4	58.690
H3	C5	H4	59.939	C5	C1	C9	139.149
C5	C1	C13	94.661	C5	C1	O15	28.173
H6	C9	H7	96.161	H6	C9	H8	75.219
H7	C9	H8	60.088	C9	C1	C13	119.665
C9	C1	O15	167.199	H10	C13	H11	56.790
H10	C13	H12	60.188	H11	C13	H12	97.668
C13	C1	O15	71.590

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)

using model chemistry: HSEh1PBE/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
	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

Number	Element	Mulliken
1	C	0.176
2	O	-0.344
3	C	-0.267
4	C	-0.279
5	C	-0.279
6	H	0.191
7	H	0.082
8	H	0.095
9	H	0.095
10	H	0.084
11	H	0.084
12	H	0.100
13	H	0.081
14	H	0.100
15	H	0.081

	x	y	z	Total
	-0.787	-1.250	0.000	1.477
CHELPG
AIM
ESP

	x	y	z
x	8.329	0.098	0.000
y	0.098	7.709	0.000
z	0.000	0.000	8.121

<r²>	124.654
(<r²>)^1/2	11.165

All results from a given calculation for C4H10O (Ethanol, 1,1-dimethyl-)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)