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	-44.468045
Energy at 298.15K	-44.479193
Nuclear repulsion energy	111.422031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3726	11.53
2	A	3117	3117	59.66
3	A	3115	3115	67.54
4	A	3110	3110	26.66
5	A	3104	3104	28.02
6	A	3098	3098	28.46
7	A	3037	3037	16.69
8	A	3009	3009	30.34
9	A	3002	3002	35.37
10	A	2981	2981	54.53
11	A	1534	1534	19.65
12	A	1522	1522	8.66
13	A	1514	1514	2.21
14	A	1512	1512	5.48
15	A	1504	1504	1.76
16	A	1435	1435	16.24
17	A	1418	1418	15.95
18	A	1406	1406	15.99
19	A	1383	1383	0.71
20	A	1354	1354	10.75
21	A	1328	1328	0.02
22	A	1239	1239	12.53
23	A	1209	1209	0.82
24	A	1167	1167	2.99
25	A	1114	1114	6.65
26	A	1052	1052	118.22
27	A	981	981	0.24
28	A	954	954	16.98
29	A	934	934	1.09
30	A	902	902	12.14
31	A	820	820	10.72
32	A	477	477	10.93
33	A	408	408	3.21
34	A	350	350	41.60
35	A	311	311	126.75
36	A	253	253	12.10
37	A	230	230	10.19
38	A	206	206	0.68
39	A	102	102	4.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	0.005	-0.355
C2	-0.765	-0.726	0.233
C3	1.746	-0.750	0.031
C4	0.511	1.474	0.108
O5	-2.033	-0.122	-0.147
H6	0.352	-0.010	-1.449
H7	1.716	-1.792	-0.309
H8	2.627	-0.275	-0.416
H9	1.887	-0.754	1.120
H10	-0.361	2.041	-0.241
H11	0.551	1.539	1.205
H12	1.401	1.977	-0.287
H13	-0.813	-1.751	-0.148
H14	-0.673	-0.773	1.332
H15	-2.126	0.756	0.265

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5415	1.5416	1.5417	2.5036	1.0991	2.1935	2.1875	2.1893	2.1980	2.1894	2.1868	2.1776	2.1745	2.7616
C2	1.5415		2.5193	2.5468	1.4550	2.1418	2.7540	3.4828	2.7966	2.8366	2.7940	3.5026	1.0942	1.1038	2.0119
C3	1.5416	2.5193		2.5452	3.8353	2.1634	1.0969	1.0959	1.0982	3.5076	2.8358	2.7667	2.7539	2.7462	4.1608
C4	1.5417	2.5468	2.5452		3.0150	2.1572	3.5064	2.7954	2.8080	1.0972	1.0991	1.0959	3.4959	2.8195	2.7378
O5	2.5036	1.4550	3.8353	3.0150		2.7195	4.1071	4.6706	4.1682	2.7365	3.3568	4.0278	2.0346	2.1124	0.9746
H6	1.0991	2.1418	2.1634	2.1572	2.7195		2.5164	2.5123	3.0837	2.4849	3.0789	2.5295	2.4656	3.0597	3.1087
H7	2.1935	2.7540	1.0969	3.5064	4.1071	2.5164		1.7725	1.7747	4.3601	3.8395	3.7820	2.5344	3.0715	4.6452
H8	2.1875	3.4828	1.0959	2.7954	4.6706	2.5123	1.7725		1.7715	3.7848	3.1980	2.5675	3.7528	3.7669	4.9109
H9	2.1893	2.7966	1.0982	2.8080	4.1682	3.0837	1.7747	1.7715		3.8369	2.6551	3.1108	3.1449	2.5681	4.3718
H10	2.1980	2.8366	3.5076	1.0972	2.7365	2.4849	4.3601	3.7848	3.8369		1.7820	1.7638	3.8201	3.2392	2.2418
H11	2.1894	2.7940	2.8358	1.0991	3.3568	3.0789	3.8395	3.1980	2.6551	1.7820		1.7721	3.8094	2.6189	2.9433
H12	2.1868	3.5026	2.7667	1.0959	4.0278	2.5295	3.7820	2.5675	3.1108	1.7638	1.7721		4.3380	3.8058	3.7732
H13	2.1776	1.0942	2.7539	3.4959	2.0346	2.4656	2.5344	3.7528	3.1449	3.8201	3.8094	4.3380		1.7788	2.8591
H14	2.1745	1.1038	2.7462	2.8195	2.1124	3.0597	3.0715	3.7669	2.5681	3.2392	2.6189	3.8058	1.7788		2.3635
H15	2.7616	2.0119	4.1608	2.7378	0.9746	3.1087	4.6452	4.9109	4.3718	2.2418	2.9433	3.7732	2.8591	2.3635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.304	C1	C2	H13	110.268
C1	C2	H14	109.464	C1	C3	H7	111.361
C1	C3	H8	110.938	C1	C3	H9	110.944
C1	C4	H10	111.692	C1	C4	H11	110.894
C1	C4	H12	110.878	C2	C1	C3	109.601
C2	C1	C4	111.382	C2	C1	H6	107.216
C2	O5	H15	110.232	C3	C1	C4	111.272
C3	C1	H6	108.865	C4	C1	H6	108.380
O5	C2	H13	105.021	O5	C2	H14	110.540
H7	C3	H8	107.863	H7	C3	H9	107.894
H8	C3	H9	107.686	H10	C4	H11	108.460
H10	C4	H12	107.074	H11	C4	H12	107.669
H13	C2	H14	108.053

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)

using model chemistry: B1B95/CEP-121G

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	-0.027
2	C	-0.211
3	C	-0.542
4	C	-0.578
5	O	-0.467
6	H	0.171
7	H	0.170
8	H	0.172
9	H	0.159
10	H	0.161
11	H	0.164
12	H	0.176
13	H	0.172
14	H	0.138
15	H	0.344

	x	y	z	Total
	1.656	0.905	1.020	2.145
CHELPG
AIM
ESP

	x	y	z
x	7.774	-0.213	0.020
y	-0.213	7.733	0.053
z	0.020	0.053	6.861

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H10O (1-Propanol, 2-methyl-)

using model chemistry: B1B95/CEP-121G

States and conformations

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)