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	-233.662767
Energy at 298.15K	-233.673980
Nuclear repulsion energy	192.305427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3599	10.10
2	A	3113	2982	54.08
3	A	3110	2979	19.77
4	A	3103	2973	70.58
5	A	3096	2966	25.17
6	A	3091	2961	21.38
7	A	3040	2913	33.13
8	A	3034	2907	22.72
9	A	3031	2904	16.83
10	A	2976	2851	53.78
11	A	1546	1481	10.57
12	A	1535	1471	4.19
13	A	1531	1466	0.33
14	A	1525	1461	4.39
15	A	1518	1454	0.57
16	A	1453	1392	18.87
17	A	1433	1373	11.68
18	A	1429	1369	15.29
19	A	1407	1348	3.26
20	A	1387	1329	6.49
21	A	1341	1285	1.72
22	A	1260	1207	15.47
23	A	1205	1155	1.47
24	A	1166	1117	3.72
25	A	1124	1077	8.00
26	A	1080	1035	115.42
27	A	977	936	0.40
28	A	952	912	6.85
29	A	938	899	0.09
30	A	909	871	7.31
31	A	817	782	6.21
32	A	489	468	7.01
33	A	420	403	3.22
34	A	358	343	17.47
35	A	317	304	101.05
36	A	264	253	3.06
37	A	245	235	17.24
38	A	221	212	0.40
39	A	123	118	3.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.003	-0.345
C2	-0.784	-0.699	0.238
C3	1.725	-0.770	0.027
C4	0.537	1.468	0.106
O5	-2.020	-0.114	-0.158
H6	0.339	-0.012	-1.439
H7	1.679	-1.809	-0.320
H8	2.613	-0.307	-0.419
H9	1.873	-0.788	1.115
H10	-0.347	2.037	-0.206
H11	0.624	1.541	1.199
H12	1.411	1.966	-0.329
H13	-0.824	-1.733	-0.121
H14	-0.700	-0.740	1.339
H15	-2.094	0.744	0.286

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5366	1.5348	1.5349	2.4818	1.0993	2.1885	2.1837	2.1856	2.1896	2.1859	2.1843	2.1664	2.1714	2.7259
C2	1.5366		2.5183	2.5410	1.4237	2.1321	2.7586	3.4812	2.7989	2.8061	2.8147	3.4985	1.0955	1.1042	1.9498
C3	1.5348	2.5183		2.5344	3.8059	2.1548	1.0967	1.0959	1.0980	3.4963	2.8146	2.7764	2.7289	2.7567	4.1159
C4	1.5349	2.5410	2.5344		3.0179	2.1477	3.4961	2.7808	2.8093	1.0966	1.0988	1.0959	3.4856	2.8151	2.7346
O5	2.4818	1.4237	3.8059	3.0179		2.6863	4.0720	4.6435	4.1505	2.7252	3.4014	4.0154	2.0129	2.0911	0.9688
H6	1.0993	2.1321	2.1548	2.1477	2.6863		2.5052	2.5090	3.0783	2.4872	3.0736	2.5079	2.4600	3.0535	3.0767
H7	2.1885	2.7586	1.0967	3.4961	4.0720	2.5052		1.7709	1.7721	4.3484	3.8264	3.7842	2.5125	3.0910	4.5959
H8	2.1837	3.4812	1.0959	2.7808	4.6435	2.5090	1.7709		1.7694	3.7812	3.1596	2.5724	3.7326	3.7745	4.8736
H9	2.1856	2.7989	1.0980	2.8093	4.1505	3.0783	1.7721	1.7694		3.8281	2.6438	3.1437	3.1139	2.5829	4.3325
H10	2.1896	2.8061	3.4963	1.0966	2.7252	2.4872	4.3484	3.7812	3.8281		1.7786	1.7635	3.8010	3.1975	2.2285
H11	2.1859	2.8147	2.8146	1.0988	3.4014	3.0736	3.8264	3.1596	2.6438	1.7786		1.7701	3.8157	2.6414	2.9761
H12	2.1843	3.4985	2.7764	1.0959	4.0154	2.5079	3.7842	2.5724	3.1437	1.7635	1.7701		4.3266	3.8156	3.7623
H13	2.1664	1.0955	2.7289	3.4856	2.0129	2.4600	2.5125	3.7326	3.1139	3.8010	3.8157	4.3266		1.7700	2.8132
H14	2.1714	1.1042	2.7567	2.8151	2.0911	3.0535	3.0910	3.7745	2.5829	3.1975	2.6414	3.8156	1.7700		2.2922
H15	2.7259	1.9498	4.1159	2.7346	0.9688	3.0767	4.5959	4.8736	4.3325	2.2285	2.9761	3.7623	2.8132	2.2922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.880	C1	C2	H13	109.652
C1	C2	H14	109.537	C1	C3	H7	111.458
C1	C3	H8	111.117	C1	C3	H9	111.145
C1	C4	H10	111.540	C1	C4	H11	111.113
C1	C4	H12	111.166	C2	C1	C3	110.155
C2	C1	C4	111.648	C2	C1	H6	106.800
C2	O5	H15	107.648	C3	C1	C4	111.309
C3	C1	H6	108.653	C4	C1	H6	108.105
O5	C2	H13	105.334	O5	C2	H14	110.998
H7	C3	H8	107.739	H7	C3	H9	107.690
H8	C3	H9	107.509	H10	C4	H11	108.213
H10	C4	H12	107.095	H11	C4	H12	107.521
H13	C2	H14	107.153

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.078
2	C	-0.028
3	C	-0.450
4	C	-0.460
5	O	-0.619
6	H	0.136
7	H	0.144
8	H	0.146
9	H	0.140
10	H	0.136
11	H	0.138
12	H	0.150
13	H	0.142
14	H	0.112
15	H	0.391

	x	y	z	Total
	1.162	0.780	0.852	1.638
CHELPG
AIM
ESP

	x	y	z
x	7.318	-0.190	-0.004
y	-0.190	7.234	0.073
z	-0.004	0.073	6.298

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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