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	-232.193972
Energy at 298.15K	-232.205537
Nuclear repulsion energy	193.818777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4183	3783	27.79
2	A	3253	2942	86.35
3	A	3238	2929	93.14
4	A	3234	2925	54.57
5	A	3228	2919	66.77
6	A	3220	2912	19.76
7	A	3180	2876	36.60
8	A	3172	2869	30.26
9	A	3163	2861	38.32
10	A	3147	2847	44.52
11	A	1653	1495	11.57
12	A	1644	1487	1.11
13	A	1638	1481	6.19
14	A	1629	1474	4.23
15	A	1621	1466	0.93
16	A	1571	1421	32.66
17	A	1554	1406	1.92
18	A	1544	1396	14.85
19	A	1524	1379	12.33
20	A	1494	1351	6.98
21	A	1449	1311	1.23
22	A	1357	1227	23.03
23	A	1296	1172	0.64
24	A	1248	1129	6.46
25	A	1209	1094	90.54
26	A	1186	1072	59.55
27	A	1041	942	0.53
28	A	1021	924	6.80
29	A	1005	909	0.10
30	A	976	883	5.92
31	A	866	783	6.27
32	A	524	474	7.21
33	A	451	408	1.03
34	A	385	348	11.67
35	A	326	295	121.39
36	A	280	254	8.96
37	A	262	237	30.84
38	A	237	214	2.70
39	A	131	118	4.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	0.003	-0.345
C2	-0.783	-0.695	0.232
C3	1.713	-0.769	0.032
C4	0.537	1.463	0.104
O5	-1.995	-0.107	-0.159
H6	0.341	-0.012	-1.427
H7	1.666	-1.800	-0.306
H8	2.593	-0.319	-0.415
H9	1.864	-0.782	1.108
H10	-0.319	2.040	-0.230
H11	0.593	1.540	1.188
H12	1.421	1.944	-0.302
H13	-0.825	-1.717	-0.123
H14	-0.712	-0.735	1.319
H15	-2.141	0.688	0.318

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5277	1.5295	1.5299	2.4515	1.0877	2.1765	2.1716	2.1756	2.1793	2.1755	2.1717	2.1505	2.1582	2.7580
C2	1.5277		2.5052	2.5330	1.4024	2.1177	2.7401	3.4586	2.7894	2.8126	2.7937	3.4794	1.0825	1.0904	1.9405
C3	1.5295	2.5052		2.5234	3.7712	2.1407	1.0858	1.0849	1.0871	3.4764	2.8141	2.7485	2.7133	2.7460	4.1300
C4	1.5299	2.5330	2.5234		2.9906	2.1348	3.4766	2.7702	2.7937	1.0850	1.0881	1.0850	3.4665	2.8047	2.7957
O5	2.4515	1.4024	3.7712	2.9906		2.6601	4.0361	4.6005	4.1168	2.7247	3.3505	3.9865	1.9907	2.0551	0.9387
H6	1.0877	2.1177	2.1407	2.1348	2.6601		2.4919	2.4884	3.0559	2.4655	3.0513	2.5011	2.4429	3.0292	3.1140
H7	2.1765	2.7401	1.0858	3.4766	4.0361	2.4919		1.7504	1.7537	4.3230	3.8124	3.7514	2.4988	3.0712	4.5906
H8	2.1716	3.4586	1.0849	2.7702	4.6005	2.4884	1.7504		1.7510	3.7525	3.1661	2.5512	3.7044	3.7561	4.8956
H9	2.1756	2.7894	1.0871	2.7937	4.1168	3.0559	1.7537	1.7510		3.8098	2.6472	3.1002	3.1013	2.5850	4.3385
H10	2.1793	2.8126	3.4764	1.0850	2.7247	2.4655	4.3230	3.7525	3.8098		1.7589	1.7437	3.7924	3.2022	2.3338
H11	2.1755	2.7937	2.8141	1.0881	3.3505	3.0513	3.8124	3.1661	2.6472	1.7589		1.7513	3.7864	2.6260	2.9933
H12	2.1717	3.4794	2.7485	1.0850	3.9865	2.5011	3.7514	2.5512	3.1002	1.7437	1.7513		4.2981	3.7884	3.8268
H13	2.1505	1.0825	2.7133	3.4665	1.9907	2.4429	2.4988	3.7044	3.1013	3.7924	3.7864	4.2981		1.7488	2.7773
H14	2.1582	1.0904	2.7460	2.8047	2.0551	3.0292	3.0712	3.7561	2.5850	3.2022	2.6260	3.7884	1.7488		2.2516
H15	2.7580	1.9405	4.1300	2.7957	0.9387	3.1140	4.5906	4.8956	4.3385	2.3338	2.9933	3.8268	2.7773	2.2516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.513	C1	C2	H13	109.774
C1	C2	H14	109.919	C1	C3	H7	111.526
C1	C3	H8	111.186	C1	C3	H9	111.372
C1	C4	H10	111.771	C1	C4	H11	111.279
C1	C4	H12	111.163	C2	C1	C3	110.054
C2	C1	C4	111.877	C2	C1	H6	106.932
C2	O5	H15	110.398	C3	C1	C4	111.136
C3	C1	H6	108.578	C4	C1	H6	108.098
O5	C2	H13	105.750	O5	C2	H14	110.430
H7	C3	H8	107.489	H7	C3	H9	107.619
H8	C3	H9	107.442	H10	C4	H11	108.074
H10	C4	H12	106.942	H11	C4	H12	107.393
H13	C2	H14	107.192

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

using model chemistry: HF/6-311G*

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	-0.253
2	C	-0.092
3	C	-0.615
4	C	-0.638
5	O	-0.663
6	H	0.208
7	H	0.212
8	H	0.215
9	H	0.202
10	H	0.209
11	H	0.200
12	H	0.217
13	H	0.210
14	H	0.175
15	H	0.413

	x	y	z	Total
	1.183	0.756	1.058	1.758
CHELPG
AIM
ESP

	x	y	z
x	7.164	-0.206	-0.023
y	-0.206	7.194	0.054
z	-0.023	0.054	6.387

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311G*

States and conformations

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