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	-44.601738
Energy at 298.15K
HF Energy	-232.384072
Nuclear repulsion energy	186.222808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3008	29.53
2	A'	3117	2999	31.24
3	A'	3071	2954	18.11
4	A'	3047	2931	22.39
5	A'	2988	2875	64.90
6	A'	2970	2857	29.63
7	A'	1593	1532	0.83
8	A'	1576	1516	14.08
9	A'	1570	1510	3.01
10	A'	1556	1497	3.79
11	A'	1511	1454	1.52
12	A'	1466	1410	11.52
13	A'	1426	1372	19.39
14	A'	1364	1312	1.70
15	A'	1209	1163	16.09
16	A'	1141	1098	3.33
17	A'	1098	1057	121.07
18	A'	1033	994	0.31
19	A'	927	892	3.49
20	A'	906	872	18.68
21	A'	424	408	1.19
22	A'	404	389	3.20
23	A'	185	178	2.34
24	A"	3123	3004	56.25
25	A"	3093	2976	1.43
26	A"	3023	2908	72.35
27	A"	2997	2883	55.81
28	A"	1569	1510	9.04
29	A"	1551	1492	6.95
30	A"	1354	1302	0.03
31	A"	1291	1242	0.62
32	A"	1203	1157	2.29
33	A"	1159	1115	0.13
34	A"	941	905	2.31
35	A"	797	766	3.49
36	A"	245	236	1.36
37	A"	239	230	2.48
38	A"	121	116	4.05
39	A"	100	97	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.407	0.498	0.000
O2	-1.253	-0.384	0.000
C3	0.000	0.360	0.000
C4	1.128	-0.676	0.000
C5	2.516	-0.006	0.000
H6	-3.287	-0.150	0.000
H7	-2.435	1.143	0.892
H8	-2.435	1.143	-0.892
H9	0.074	1.006	0.891
H10	0.074	1.006	-0.891
H11	1.007	-1.311	-0.884
H12	1.007	-1.311	0.884
H13	2.644	0.624	0.888
H14	2.644	0.624	-0.888
H15	3.311	-0.758	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4530	2.4114	3.7248	4.9492	1.0924	1.1011	1.1011	2.6847	2.6847	3.9637	3.9637	5.1307	5.1307	5.8551
O2	1.4530		1.4566	2.3981	3.7876	2.0478	2.1274	2.1274	2.1173	2.1173	2.5972	2.5972	4.1219	4.1219	4.5792
C3	2.4114	1.4566		1.5308	2.5424	3.3262	2.7092	2.7092	1.1027	1.1027	2.1416	2.1416	2.8019	2.8019	3.4949
C4	3.7248	2.3981	1.5308		1.5415	4.4459	4.0985	4.0985	2.1750	2.1750	1.0953	1.0953	2.1860	2.1860	2.1852
C5	4.9492	3.7876	2.5424	1.5415		5.8048	5.1604	5.1604	2.7894	2.7894	2.1827	2.1827	1.0964	1.0964	1.0949
H6	1.0924	2.0478	3.3262	4.4459	5.8048		1.7869	1.7869	3.6638	3.6638	4.5349	4.5349	6.0471	6.0471	6.6263
H7	1.1011	2.1274	2.7092	4.0985	5.1604	1.7869		1.7833	2.5127	3.0806	4.5852	4.2276	5.1058	5.4071	6.1183
H8	1.1011	2.1274	2.7092	4.0985	5.1604	1.7869	1.7833		3.0806	2.5127	4.2276	4.5852	5.4071	5.1058	6.1183
H9	2.6847	2.1173	1.1027	2.1750	2.7894	3.6638	2.5127	3.0806		1.7811	3.0638	2.4979	2.5985	3.1489	3.7929
H10	2.6847	2.1173	1.1027	2.1750	2.7894	3.6638	3.0806	2.5127	1.7811		2.4979	3.0638	3.1489	2.5985	3.7929
H11	3.9637	2.5972	2.1416	1.0953	2.1827	4.5349	4.5852	4.2276	3.0638	2.4979		1.7673	3.0933	2.5356	2.5295
H12	3.9637	2.5972	2.1416	1.0953	2.1827	4.5349	4.2276	4.5852	2.4979	3.0638	1.7673		2.5356	3.0933	2.5295
H13	5.1307	4.1219	2.8019	2.1860	1.0964	6.0471	5.1058	5.4071	2.5985	3.1489	3.0933	2.5356		1.7761	1.7736
H14	5.1307	4.1219	2.8019	2.1860	1.0964	6.0471	5.4071	5.1058	3.1489	2.5985	2.5356	3.0933	1.7761		1.7736
H15	5.8551	4.5792	3.4949	2.1852	1.0949	6.6263	6.1183	6.1183	3.7929	3.7929	2.5295	2.5295	1.7736	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.949	O2	C1	H6	106.266
O2	C1	H7	112.072	O2	C1	H8	112.072
O2	C3	C4	106.761	O2	C3	H9	110.890
O2	C3	H10	110.890	C3	C4	C5	111.692
C3	C4	H11	108.129	C3	C4	H12	108.129
C4	C3	H9	110.301	C4	C3	H10	110.301
C4	C5	H13	110.795	C4	C5	H14	110.795
C4	C5	H15	110.821	C5	C4	H11	110.597
C5	C4	H12	110.597	H6	C1	H7	109.107
H6	C1	H8	109.107	H7	C1	H8	108.148
H9	C3	H10	107.723	H11	C4	H12	107.553
H13	C5	H14	108.183	H13	C5	H15	108.068
H14	C5	H15	108.068

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)

using model chemistry: B3LYP/3-21G*

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	-0.309
2	O	-0.485
3	C	-0.094
4	C	-0.404
5	C	-0.563
6	H	0.203
7	H	0.171
8	H	0.171
9	H	0.168
10	H	0.168
11	H	0.204
12	H	0.204
13	H	0.187
14	H	0.187
15	H	0.194

	x	y	z	Total
	0.104	1.324	0.000	1.328
CHELPG
AIM
ESP

	x	y	z
x	8.289	-0.281	0.000
y	-0.281	6.078	0.000
z	0.000	0.000	5.934

<r²>	184.659
(<r²>)^1/2	13.589

All results from a given calculation for C4H10O (Methyl propyl ether)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)