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	-232.303596
Energy at 298.15K	-232.314784
HF Energy	-232.303596
Nuclear repulsion energy	183.814640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3382	0.29
2	A'	3125	2998	32.08
3	A'	3071	2946	28.00
4	A'	3050	2927	21.60
5	A'	3042	2919	20.12
6	A'	2978	2857	49.15
7	A'	1584	1520	2.84
8	A'	1565	1501	9.62
9	A'	1550	1487	3.21
10	A'	1544	1481	0.18
11	A'	1472	1412	2.09
12	A'	1455	1396	7.20
13	A'	1401	1344	3.19
14	A'	1348	1293	18.91
15	A'	1266	1215	44.27
16	A'	1135	1089	1.20
17	A'	1066	1023	0.05
18	A'	1032	991	62.30
19	A'	999	958	0.74
20	A'	916	879	24.18
21	A'	427	410	15.22
22	A'	402	385	0.23
23	A'	183	175	3.81
24	A"	3130	3002	74.18
25	A"	3117	2990	1.17
26	A"	3073	2949	4.23
27	A"	3005	2883	63.73
28	A"	1560	1497	10.11
29	A"	1363	1308	0.02
30	A"	1355	1300	2.10
31	A"	1270	1219	0.36
32	A"	1190	1142	1.39
33	A"	994	953	0.03
34	A"	849	814	1.52
35	A"	767	736	5.32
36	A"	299	287	142.25
37	A"	249	239	0.89
38	A"	119	114	7.40
39	A"	114	109	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-0.362	0.000
C2	0.000	0.335	0.000
C3	-1.169	-0.662	0.000
C4	-2.533	0.050	0.000
O5	2.358	0.694	0.000
H6	1.433	-1.009	0.891
H7	1.433	-1.009	-0.891
H8	-0.052	0.982	0.885
H9	-0.052	0.982	-0.885
H10	-1.095	-1.311	0.885
H11	-1.095	-1.311	-0.885
H12	-3.357	-0.674	0.000
H13	-2.634	0.686	0.888
H14	-2.634	0.686	-0.888
H15	3.253	0.265	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5263	2.5440	3.9123	1.4551	1.1034	1.1034	2.1395	2.1395	2.7742	2.7742	4.7247	4.2215	4.2215	1.9965
C2	1.5263		1.5368	2.5492	2.3854	2.1578	2.1578	1.0973	1.0973	2.1662	2.1662	3.5054	2.8019	2.8019	3.2534
C3	2.5440	1.5368		1.5389	3.7789	2.7722	2.7722	2.1761	2.1761	1.0995	1.0995	2.1882	2.1803	2.1803	4.5178
C4	3.9123	2.5492	1.5389		4.9337	4.2009	4.2009	2.7945	2.7945	2.1687	2.1687	1.0964	1.0970	1.0970	5.7898
O5	1.4551	2.3854	3.7789	4.9337		2.1329	2.1329	2.5837	2.5837	4.0899	4.0899	5.8767	5.0709	5.0709	0.9918
H6	1.1034	2.1578	2.7722	4.2009	2.1329		1.7813	2.4845	3.0537	2.5461	3.1039	4.8840	4.4068	4.7521	2.3933
H7	1.1034	2.1578	2.7722	4.2009	2.1329	1.7813		3.0537	2.4845	3.1039	2.5461	4.8840	4.7521	4.4068	2.3933
H8	2.1395	1.0973	2.1761	2.7945	2.5837	2.4845	3.0537		1.7697	2.5195	3.0788	3.8012	2.5993	3.1463	3.4954
H9	2.1395	1.0973	2.1761	2.7945	2.5837	3.0537	2.4845	1.7697		3.0788	2.5195	3.8012	3.1463	2.5993	3.4954
H10	2.7742	2.1662	1.0995	2.1687	4.0899	2.5461	3.1039	2.5195	3.0788		1.7690	2.5112	2.5217	3.0823	4.7084
H11	2.7742	2.1662	1.0995	2.1687	4.0899	3.1039	2.5461	3.0788	2.5195	1.7690		2.5112	3.0823	2.5217	4.7084
H12	4.7247	3.5054	2.1882	1.0964	5.8767	4.8840	4.8840	3.8012	3.8012	2.5112	2.5112		1.7775	1.7775	6.6761
H13	4.2215	2.8019	2.1803	1.0970	5.0709	4.4068	4.7521	2.5993	3.1463	2.5217	3.0823	1.7775		1.7759	5.9684
H14	4.2215	2.8019	2.1803	1.0970	5.0709	4.7521	4.4068	3.1463	2.5993	3.0823	2.5217	1.7775	1.7759		5.9684
H15	1.9965	3.2534	4.5178	5.7898	0.9918	2.3933	2.3933	3.4954	3.4954	4.7084	4.7084	6.6761	5.9684	5.9684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.308	C1	C2	H8	108.157
C1	C2	H9	108.157	C1	O5	H15	107.857
C2	C1	O5	106.253	C2	C1	H6	109.224
C2	C1	H7	109.224	C2	C3	C4	111.955
C2	C3	H10	109.390	C2	C3	H11	109.390
C3	C2	H8	110.287	C3	C2	H9	110.287
C3	C4	H12	111.155	C3	C4	H13	110.493
C3	C4	H14	110.493	C4	C3	H10	109.435
C4	C3	H11	109.435	O5	C1	H6	112.224
O5	C1	H7	112.224	H6	C1	H7	107.642
H8	C2	H9	107.488	H10	C3	H11	107.115
H12	C4	H13	108.264	H12	C4	H14	108.264
H13	C4	H14	108.072

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

using model chemistry: B3PW91/3-21G*

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	-0.169
2	C	-0.423
3	C	-0.442
4	C	-0.610
5	O	-0.566
6	H	0.186
7	H	0.186
8	H	0.224
9	H	0.224
10	H	0.209
11	H	0.209
12	H	0.208
13	H	0.210
14	H	0.210
15	H	0.346

	x	y	z	Total
	0.379	-1.612	0.000	1.656
CHELPG
AIM
ESP

	x	y	z
x	7.987	0.108	0.000
y	0.108	6.182	0.000
z	0.000	0.000	5.791

<r²>	187.520
(<r²>)^1/2	13.694

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

using model chemistry: B3PW91/3-21G*

States and conformations

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