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	-309.010929
Energy at 298.15K	-309.022429
HF Energy	-309.010929
Nuclear repulsion energy	244.584541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3830	3705	0.00
2	A_g	3018	2919	0.00
3	A_g	2977	2880	0.00
4	A_g	1523	1473	0.00
5	A_g	1494	1445	0.00
6	A_g	1447	1400	0.00
7	A_g	1381	1337	0.00
8	A_g	1257	1216	0.00
9	A_g	1063	1028	0.00
10	A_g	1047	1013	0.00
11	A_g	1023	990	0.00
12	A_g	359	347	0.00
13	A_g	337	326	0.00
14	A_u	3071	2971	81.98
15	A_u	3000	2902	61.27
16	A_u	1326	1282	1.37
17	A_u	1216	1177	1.83
18	A_u	947	916	1.12
19	A_u	752	728	0.86
20	A_u	248	240	212.42
21	A_u	89	87	17.38
22	A_u	78	75	6.60
23	B_g	3046	2947	0.00
24	B_g	3002	2904	0.00
25	B_g	1320	1277	0.00
26	B_g	1287	1245	0.00
27	B_g	1175	1137	0.00
28	B_g	814	788	0.00
29	B_g	245	237	0.00
30	B_g	148	143	0.00
31	B_u	3830	3705	63.18
32	B_u	3027	2928	71.01
33	B_u	2976	2879	96.94
34	B_u	1528	1478	6.10
35	B_u	1503	1454	3.24
36	B_u	1450	1403	13.61
37	B_u	1307	1265	56.12
38	B_u	1204	1165	46.92
39	B_u	1054	1020	230.06
40	B_u	979	948	0.77
41	B_u	521	504	40.04
42	B_u	139	135	5.89

Atom	x (Å)	y (Å)	z (Å)
O1	1.497	2.668	0.000
O2	-1.497	-2.668	0.000
C3	1.497	1.242	0.000
C4	-1.497	-1.242	0.000
C5	0.056	0.761	0.000
C6	-0.056	-0.761	0.000
H7	2.405	2.986	0.000
H8	-2.405	-2.986	0.000
H9	-0.446	1.179	0.877
H10	-0.446	1.179	-0.877
H11	0.446	-1.179	0.877
H12	0.446	-1.179	-0.877
H13	-2.019	-0.857	-0.885
H14	-2.019	-0.857	0.885
H15	2.019	0.857	-0.885
H16	2.019	0.857	0.885

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1191	1.4267	4.9246	2.3901	3.7650	0.9618	6.8702	2.6005	2.6005	4.0835	4.0835	5.0567	5.0567	2.0826	2.0826
O2	6.1191		4.9246	1.4267	3.7650	2.3901	6.8702	0.9618	4.0835	4.0835	2.6005	2.6005	2.0826	2.0826	5.0567	5.0567
C3	1.4267	4.9246		3.8899	1.5191	2.5346	1.9668	5.7533	2.1327	2.1327	2.7808	2.7808	4.1890	4.1890	1.0970	1.0970
C4	4.9246	1.4267	3.8899		2.5346	1.5191	5.7533	1.9668	2.7808	2.7808	2.1327	2.1327	1.0970	1.0970	4.1890	4.1890
C5	2.3901	3.7650	1.5191	2.5346		1.5271	3.2353	4.4835	1.0932	1.0932	2.1648	2.1648	2.7760	2.7760	2.1553	2.1553
C6	3.7650	2.3901	2.5346	1.5191	1.5271		4.4835	3.2353	2.1648	2.1648	1.0932	1.0932	2.1553	2.1553	2.7760	2.7760
H7	0.9618	6.8702	1.9668	5.7533	3.2353	4.4835		7.6685	3.4875	3.4875	4.6857	4.6857	5.9263	5.9263	2.3383	2.3383
H8	6.8702	0.9618	5.7533	1.9668	4.4835	3.2353	7.6685		4.6857	4.6857	3.4875	3.4875	2.3383	2.3383	5.9263	5.9263
H9	2.6005	4.0835	2.1327	2.7808	1.0932	2.1648	3.4875	4.6857		1.7538	2.5211	3.0711	3.1180	2.5725	3.0469	2.4859
H10	2.6005	4.0835	2.1327	2.7808	1.0932	2.1648	3.4875	4.6857	1.7538		3.0711	2.5211	2.5725	3.1180	2.4859	3.0469
H11	4.0835	2.6005	2.7808	2.1327	2.1648	1.0932	4.6857	3.4875	2.5211	3.0711		1.7538	3.0469	2.4859	3.1180	2.5725
H12	4.0835	2.6005	2.7808	2.1327	2.1648	1.0932	4.6857	3.4875	3.0711	2.5211	1.7538		2.4859	3.0469	2.5725	3.1180
H13	5.0567	2.0826	4.1890	1.0970	2.7760	2.1553	5.9263	2.3383	3.1180	2.5725	3.0469	2.4859		1.7699	4.3862	4.7299
H14	5.0567	2.0826	4.1890	1.0970	2.7760	2.1553	5.9263	2.3383	2.5725	3.1180	2.4859	3.0469	1.7699		4.7299	4.3862
H15	2.0826	5.0567	1.0970	4.1890	2.1553	2.7760	2.3383	5.9263	3.0469	2.4859	3.1180	2.5725	4.3862	4.7299		1.7699
H16	2.0826	5.0567	1.0970	4.1890	2.1553	2.7760	2.3383	5.9263	2.4859	3.0469	2.5725	3.1180	4.7299	4.3862	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.421	O1	C3	H15	110.540
O1	C3	H16	110.540	O2	C4	C6	108.421
O2	C4	H13	110.540	O2	C4	H14	110.540
C3	O1	H7	109.316	C3	C5	C6	112.623
C3	C5	H9	108.354	C3	C5	H10	108.354
C4	O2	H8	109.316	C4	C6	C5	112.623
C4	C6	H11	108.354	C4	C6	H12	108.354
C5	C3	H15	109.898	C5	C3	H16	109.898
C5	C6	H11	110.319	C5	C6	H12	110.319
C6	C4	H13	109.898	C6	C4	H14	109.898
C6	C5	H9	110.319	C6	C5	H10	110.319
H9	C5	H10	106.663	H11	C6	H12	106.663
H13	C4	H14	107.544	H15	C3	H16	107.544

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)

using model chemistry: B3LYP/aug-cc-pVTZ

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

All results from a given calculation for C4H10O2 (1,4-Butanediol)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)