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	-233.674472
Energy at 298.15K	-233.685701
HF Energy	-233.674472
Nuclear repulsion energy	198.525271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3005	30.00
2	A	3137	3001	18.49
3	A	3136	3000	18.03
4	A	3129	2993	73.36
5	A	3121	2985	1.83
6	A	3076	2942	12.59
7	A	3064	2931	66.66
8	A	3055	2923	12.56
9	A	3050	2917	4.97
10	A	3011	2880	49.55
11	A	1525	1459	12.64
12	A	1516	1450	2.01
13	A	1508	1442	2.75
14	A	1500	1435	8.04
15	A	1488	1423	0.88
16	A	1483	1418	1.72
17	A	1467	1403	1.22
18	A	1422	1360	22.47
19	A	1407	1346	4.04
20	A	1401	1341	19.03
21	A	1363	1304	3.09
22	A	1239	1185	68.61
23	A	1213	1161	89.85
24	A	1189	1138	3.15
25	A	1182	1131	5.11
26	A	1146	1096	16.01
27	A	1084	1037	28.66
28	A	939	898	1.83
29	A	931	891	14.09
30	A	925	885	1.47
31	A	796	762	8.03
32	A	556	531	1.86
33	A	427	409	8.49
34	A	373	357	1.24
35	A	316	303	0.77
36	A	264	253	1.16
37	A	228	219	1.04
38	A	173	166	0.01
39	A	92	88	3.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-0.000	0.404
H2	1.580	-0.889	1.027
H3	2.733	-0.002	0.019
H4	1.581	0.890	1.025
O5	0.864	-0.001	-0.717
C6	-1.008	-1.265	0.245
H7	-2.097	-1.319	0.226
H8	-0.611	-2.149	-0.252
H9	-0.699	-1.284	1.291
C10	-1.007	1.266	0.245
H11	-2.096	1.321	0.226
H12	-0.698	1.285	1.291
H13	-0.608	2.150	-0.253
C14	-0.539	0.000	-0.461
H15	-0.961	0.000	-1.467

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0938	1.0879	1.0938	1.4078	3.0076	4.0382	3.2344	2.8746	3.0069	4.0377	2.8741	3.2332	2.4154	3.2664
H2	1.0938		1.7705	1.7795	2.0838	2.7295	3.7873	2.8325	2.3272	3.4564	4.3628	3.1593	3.9570	2.7379	3.6701
H3	1.0879	1.7705		1.7705	2.0083	3.9553	5.0105	3.9831	3.8780	3.9553	5.0106	3.8782	3.9830	3.3072	3.9817
H4	1.0938	1.7795	1.7705		2.0837	3.4585	4.3646	3.9593	3.1621	2.7292	3.7873	2.3279	2.8304	2.7384	3.6700
O5	1.4078	2.0838	2.0083	2.0837		2.4556	3.3755	2.6470	2.8495	2.4557	3.3755	2.8497	2.6470	1.4263	1.9736
C6	3.0076	2.7295	3.9553	3.4585	2.4556		1.0901	1.0896	1.0906	2.5314	2.8058	2.7737	3.4741	1.5234	2.1301
H7	4.0382	3.7873	5.0105	4.3646	3.3755	1.0901		1.7683	1.7579	2.8057	2.6403	3.1421	3.8049	2.1539	2.4287
H8	3.2344	2.8325	3.9831	3.9593	2.6470	1.0896	1.7683		1.7711	3.4741	3.8049	3.7660	4.2989	2.1607	2.4939
H9	2.8746	2.3272	3.8780	3.1621	2.8495	1.0906	1.7579	1.7711		2.7738	3.1425	2.5695	3.7660	2.1785	3.0541
C10	3.0069	3.4564	3.9553	2.7292	2.4557	2.5314	2.8057	3.4741	2.7738		1.0901	1.0906	1.0896	1.5234	2.1302
H11	4.0377	4.3628	5.0106	3.7873	3.3755	2.8058	2.6403	3.8049	3.1425	1.0901		1.7579	1.7683	2.1538	2.4286
H12	2.8741	3.1593	3.8782	2.3279	2.8497	2.7737	3.1421	3.7660	2.5695	1.0906	1.7579		1.7711	2.1784	3.0541
H13	3.2332	3.9570	3.9830	2.8304	2.6470	3.4741	3.8049	4.2989	3.7660	1.0896	1.7683	1.7711		2.1607	2.4941
C14	2.4154	2.7379	3.3072	2.7384	1.4263	1.5234	2.1539	2.1607	2.1785	1.5234	2.1538	2.1784	2.1607		1.0910
H15	3.2664	3.6701	3.9817	3.6700	1.9736	2.1301	2.4287	2.4939	3.0541	2.1302	2.4286	3.0541	2.4941	1.0910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.916	H2	C1	H3	108.486
H2	C1	H4	108.864	H2	C1	O5	112.202
H3	C1	H4	108.486	H3	C1	O5	106.458
H4	C1	O5	112.198	O5	C14	C6	112.670
O5	C14	C10	112.676	O5	C14	H15	102.441
C6	C14	C10	112.375	C6	C14	H15	107.991
H7	C6	H8	108.441	H7	C6	H9	107.438
H7	C6	C14	109.891	H8	C6	H9	108.662
H8	C6	C14	110.468	H9	C6	C14	111.832
C10	C14	H15	107.992	H11	C10	H12	107.438
H11	C10	H13	108.440	H11	C10	C14	109.890
H12	C10	H13	108.662	H12	C10	C14	111.832
H13	C10	C14	110.469

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)

using model chemistry: wB97X-D/aug-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	-0.783
2	H	0.335
3	H	0.241
4	H	0.314
5	O	-0.664
6	C	-1.078
7	H	0.234
8	H	0.264
9	H	0.322
10	C	-1.052
11	H	0.225
12	H	0.325
13	H	0.277
14	C	0.620
15	H	0.418

	x	y	z	Total
	-0.671	0.127	1.133	1.323
CHELPG
AIM
ESP

	x	y	z
x	9.032	0.011	0.168
y	0.011	8.405	-0.001
z	0.168	-0.001	7.664

<r²>	133.121
(<r²>)^1/2	11.538

All results from a given calculation for C4H10O (Propane, 2-methoxy-)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)