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	-233.444160
Energy at 298.15K	-233.455304
HF Energy	-233.179398
Nuclear repulsion energy	184.355960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3842	3842	28.50
2	A'	3125	3125	38.95
3	A'	3053	3053	51.99
4	A'	3045	3045	21.93
5	A'	3037	3037	29.40
6	A'	3008	3008	47.76
7	A'	1513	1513	2.63
8	A'	1498	1498	4.90
9	A'	1486	1486	0.64
10	A'	1479	1479	0.35
11	A'	1445	1445	6.59
12	A'	1403	1403	2.18
13	A'	1385	1385	3.32
14	A'	1305	1305	20.89
15	A'	1245	1245	29.45
16	A'	1115	1115	0.44
17	A'	1077	1077	0.56
18	A'	1061	1061	96.13
19	A'	1009	1009	6.35
20	A'	910	910	10.98
21	A'	440	440	12.93
22	A'	397	397	0.08
23	A'	186	186	2.39
24	A"	3121	3121	68.84
25	A"	3103	3103	34.14
26	A"	3069	3069	3.97
27	A"	3046	3046	31.88
28	A"	1487	1487	6.71
29	A"	1320	1320	0.05
30	A"	1312	1312	0.86
31	A"	1243	1243	0.09
32	A"	1182	1182	1.03
33	A"	950	950	0.01
34	A"	812	812	0.65
35	A"	741	741	1.46
36	A"	287	287	105.30
37	A"	248	248	1.55
38	A"	113	113	0.60
39	A"	104	104	6.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-0.355	0.000
C2	0.000	0.342	0.000
C3	-1.173	-0.644	0.000
C4	-2.533	0.059	0.000
O5	2.371	0.654	0.000
H6	1.446	-0.997	0.893
H7	1.446	-0.997	-0.893
H8	-0.057	0.995	0.884
H9	-0.057	0.995	-0.884
H10	-1.101	-1.300	0.882
H11	-1.101	-1.300	-0.882
H12	-3.358	-0.666	0.000
H13	-2.646	0.698	0.888
H14	-2.646	0.698	-0.888
H15	3.233	0.224	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5202	2.5404	3.9062	1.4345	1.1037	1.1037	2.1420	2.1420	2.7720	2.7720	4.7197	4.2276	4.2276	1.9686
C2	1.5202		1.5316	2.5485	2.3912	2.1632	2.1632	1.1009	1.1009	2.1644	2.1644	3.5060	2.8133	2.8133	3.2349
C3	2.5404	1.5316		1.5313	3.7736	2.7891	2.7891	2.1706	2.1706	1.1018	1.1018	2.1857	2.1815	2.1815	4.4900
C4	3.9062	2.5485	1.5313		4.9395	4.2124	4.2124	2.7903	2.7903	2.1627	2.1627	1.0987	1.0996	1.0996	5.7680
O5	1.4345	2.3912	3.7736	4.9395		2.0924	2.0924	2.6062	2.6062	4.0803	4.0803	5.8790	5.0944	5.0944	0.9635
H6	1.1037	2.1632	2.7891	4.2124	2.0924		1.7857	2.4956	3.0635	2.5649	3.1191	4.8977	4.4289	4.7735	2.3409
H7	1.1037	2.1632	2.7891	4.2124	2.0924	1.7857		3.0635	2.4956	3.1191	2.5649	4.8977	4.7735	4.4289	2.3409
H8	2.1420	1.1009	2.1706	2.7903	2.6062	2.4956	3.0635		1.7678	2.5215	3.0783	3.7996	2.6053	3.1507	3.4929
H9	2.1420	1.1009	2.1706	2.7903	2.6062	3.0635	2.4956	1.7678		3.0783	2.5215	3.7996	3.1507	2.6053	3.4929
H10	2.7720	2.1644	1.1018	2.1627	4.0803	2.5649	3.1191	2.5215	3.0783		1.7640	2.5052	2.5258	3.0842	4.6777
H11	2.7720	2.1644	1.1018	2.1627	4.0803	3.1191	2.5649	3.0783	2.5215	1.7640		2.5052	3.0842	2.5258	4.6777
H12	4.7197	3.5060	2.1857	1.0987	5.8790	4.8977	4.8977	3.7996	3.7996	2.5052	2.5052		1.7768	1.7768	6.6508
H13	4.2276	2.8133	2.1815	1.0996	5.0944	4.4289	4.7735	2.6053	3.1507	2.5258	3.0842	1.7768		1.7758	5.9639
H14	4.2276	2.8133	2.1815	1.0996	5.0944	4.7735	4.4289	3.1507	2.6053	3.0842	2.5258	1.7768	1.7758		5.9639
H15	1.9686	3.2349	4.4900	5.7680	0.9635	2.3409	2.3409	3.4929	3.4929	4.6777	4.6777	6.6508	5.9639	5.9639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.694	C1	C2	H8	108.559
C1	C2	H9	108.559	C1	O5	H15	108.768
C2	C1	O5	108.021	C2	C1	H6	110.047
C2	C1	H7	110.047	C2	C3	C4	112.624
C2	C3	H10	109.473	C2	C3	H11	109.473
C3	C2	H8	110.011	C3	C2	H9	110.011
C3	C4	H12	111.353	C3	C4	H13	110.968
C3	C4	H14	110.968	C4	C3	H10	109.358
C4	C3	H11	109.358	O5	C1	H6	110.371
O5	C1	H7	110.371	H6	C1	H7	107.991
H8	C2	H9	106.817	H10	C3	H11	106.360
H12	C4	H13	107.848	H12	C4	H14	107.848
H13	C4	H14	107.698

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: B2PLYP/aug-cc-pVDZ

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	1.215
2	C	0.444
3	C	0.779
4	C	0.641
5	O	-0.518
6	H	-0.350
7	H	-0.350
8	H	-0.321
9	H	-0.321
10	H	-0.355
11	H	-0.355
12	H	-0.203
13	H	-0.201
14	H	-0.201
15	H	0.099

	x	y	z	Total
	0.085	-1.575	0.000	1.577
CHELPG
AIM
ESP

	x	y	z
x	10.222	0.104	0.000
y	0.104	8.224	0.000
z	0.000	0.000	7.584

<r²>	188.464
(<r²>)^1/2	13.728

All results from a given calculation for C4H10O (1-Butanol)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₀O (1-Butanol)