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	-233.546280
Energy at 298.15K	-233.557353
Nuclear repulsion energy	198.234392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3015	45.11
2	A	3150	3014	14.33
3	A	3150	3013	3.37
4	A	3142	3006	75.30
5	A	3136	3000	0.10
6	A	3077	2944	15.96
7	A	3073	2940	73.53
8	A	3062	2929	13.75
9	A	3057	2924	6.00
10	A	3013	2882	55.47
11	A	1514	1448	7.48
12	A	1511	1445	10.82
13	A	1503	1438	1.72
14	A	1495	1430	8.71
15	A	1480	1416	0.28
16	A	1479	1415	3.42
17	A	1459	1396	0.98
18	A	1413	1352	24.72
19	A	1396	1335	26.66
20	A	1388	1328	0.63
21	A	1353	1295	2.92
22	A	1226	1173	59.66
23	A	1206	1153	101.53
24	A	1173	1122	6.71
25	A	1167	1116	1.70
26	A	1147	1097	17.01
27	A	1079	1032	27.41
28	A	935	895	0.03
29	A	926	886	17.31
30	A	913	874	0.27
31	A	796	762	9.84
32	A	547	523	1.75
33	A	417	399	9.25
34	A	358	343	1.37
35	A	319	305	0.78
36	A	279	267	1.72
37	A	250	240	0.19
38	A	161	154	2.06
39	A	33	32	3.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.702	-0.000	0.407
H2	1.562	-0.892	1.032
H3	2.725	-0.001	0.029
H4	1.564	0.893	1.030
O5	0.862	-0.001	-0.723
C6	-1.000	-1.265	0.247
H7	-2.092	-1.318	0.250
H8	-0.615	-2.153	-0.260
H9	-0.670	-1.289	1.290
C10	-0.999	1.266	0.247
H11	-2.091	1.320	0.249
H12	-0.669	1.289	1.290
H13	-0.613	2.153	-0.261
C14	-0.541	0.000	-0.467
H15	-0.968	0.000	-1.475

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0975	1.0907	1.0975	1.4075	2.9873	4.0188	3.2317	2.8398	2.9868	4.0185	2.8395	3.2308	2.4065	3.2657
H2	1.0975		1.7745	1.7846	2.0886	2.7056	3.7611	2.8282	2.2821	3.4397	4.3415	3.1313	3.9588	2.7319	3.6711
H3	1.0907	1.7745		1.7745	2.0088	3.9394	4.9982	3.9831	3.8434	3.9394	4.9983	3.8437	3.9830	3.3029	3.9869
H4	1.0975	1.7846	1.7745		2.0886	3.4411	4.3426	3.9604	3.1331	2.7054	3.7612	2.2827	2.8268	2.7323	3.6711
O5	1.4075	2.0886	2.0088	2.0886		2.4509	3.3774	2.6506	2.8385	2.4509	3.3774	2.8387	2.6506	1.4258	1.9781
C6	2.9873	2.7056	3.9394	3.4411	2.4509		1.0932	1.0925	1.0939	2.5310	2.8056	2.7789	3.4772	1.5237	2.1370
H7	4.0188	3.7611	4.9982	4.3426	3.3774	1.0932		1.7716	1.7618	2.8055	2.6377	3.1470	3.8072	2.1580	2.4444
H8	3.2317	2.8282	3.9831	3.9604	2.6506	1.0925	1.7716		1.7755	3.4772	3.8072	3.7754	4.3054	2.1638	2.4965
H9	2.8398	2.2821	3.8434	3.1331	2.8385	1.0939	1.7618	1.7755		2.7790	3.1474	2.5784	3.7754	2.1827	3.0647
C10	2.9868	3.4397	3.9394	2.7054	2.4509	2.5310	2.8055	3.4772	2.7790		1.0932	1.0939	1.0925	1.5237	2.1370
H11	4.0185	4.3415	4.9983	3.7612	3.3774	2.8056	2.6377	3.8072	3.1474	1.0932		1.7618	1.7716	2.1580	2.4443
H12	2.8395	3.1313	3.8437	2.2827	2.8387	2.7789	3.1470	3.7754	2.5784	1.0939	1.7618		1.7755	2.1827	3.0647
H13	3.2308	3.9588	3.9830	2.8268	2.6506	3.4772	3.8072	4.3054	3.7754	1.0925	1.7716	1.7755		2.1638	2.4967
C14	2.4065	2.7319	3.3029	2.7323	1.4258	1.5237	2.1580	2.1638	2.1827	1.5237	2.1580	2.1827	2.1638		1.0945
H15	3.2657	3.6711	3.9869	3.6711	1.9781	2.1370	2.4444	2.4965	3.0647	2.1370	2.4443	3.0647	2.4967	1.0945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.281	H2	C1	H3	108.375
H2	C1	H4	108.792	H2	C1	O5	112.388
H3	C1	H4	108.376	H3	C1	O5	106.355
H4	C1	O5	112.387	O5	C14	C6	112.350
O5	C14	C10	112.354	O5	C14	H15	102.624
C6	C14	C10	112.311	C6	C14	H15	108.297
H7	C6	H8	108.302	H7	C6	H9	107.332
H7	C6	C14	110.021	H8	C6	H9	108.598
H8	C6	C14	110.514	H9	C6	C14	111.950
C10	C14	H15	108.297	H11	C10	H12	107.332
H11	C10	H13	108.302	H11	C10	C14	110.019
H12	C10	H13	108.599	H12	C10	C14	111.951
H13	C10	C14	110.515

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

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

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	-0.266
2	H	0.136
3	H	0.157
4	H	0.136
5	O	-0.313
6	C	-0.497
7	H	0.159
8	H	0.174
9	H	0.154
10	C	-0.497
11	H	0.159
12	H	0.154
13	H	0.174
14	C	0.024
15	H	0.148

	x	y	z	Total
	-0.709	0.001	1.264	1.449
CHELPG
AIM
ESP

	x	y	z
x	8.523	0.000	0.163
y	0.000	7.847	0.000
z	0.163	0.000	7.129

<r²>	133.434
(<r²>)^1/2	11.551

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

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

States and conformations

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