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	-308.794834
Energy at 298.15K	-308.806213
Nuclear repulsion energy	241.690915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3679	3672	0.00
2	A_g	2952	2946	0.00
3	A_g	2904	2898	0.00
4	A_g	1456	1453	0.00
5	A_g	1435	1432	0.00
6	A_g	1383	1381	0.00
7	A_g	1320	1318	0.00
8	A_g	1225	1223	0.00
9	A_g	1015	1014	0.00
10	A_g	1012	1010	0.00
11	A_g	971	969	0.00
12	A_g	351	350	0.00
13	A_g	327	326	0.00
14	A_u	3007	3002	85.65
15	A_u	2933	2928	68.81
16	A_u	1272	1270	1.93
17	A_u	1162	1160	0.70
18	A_u	911	909	0.75
19	A_u	727	725	0.51
20	A_u	274	274	199.25
21	A_u	80	80	10.27
22	A_u	74	74	10.19
23	B_g	2983	2978	0.00
24	B_g	2935	2929	0.00
25	B_g	1264	1261	0.00
26	B_g	1233	1230	0.00
27	B_g	1126	1124	0.00
28	B_g	788	787	0.00
29	B_g	272	272	0.00
30	B_g	137	136	0.00
31	B_u	3679	3672	35.38
32	B_u	2960	2955	73.53
33	B_u	2903	2898	107.22
34	B_u	1463	1460	3.99
35	B_u	1442	1440	2.66
36	B_u	1386	1384	13.50
37	B_u	1259	1257	62.15
38	B_u	1164	1162	29.12
39	B_u	997	995	192.43
40	B_u	941	940	23.87
41	B_u	504	503	39.84
42	B_u	138	138	5.54

Atom	x (Å)	y (Å)	z (Å)
O1	1.522	2.691	0.000
O2	-1.522	-2.691	0.000
C3	1.522	1.238	0.000
C4	-1.522	-1.238	0.000
C5	0.063	0.770	0.000
C6	-0.063	-0.770	0.000
H7	2.446	2.998	0.000
H8	-2.446	-2.998	0.000
H9	-0.441	1.196	0.889
H10	-0.441	1.196	-0.889
H11	0.441	-1.196	0.889
H12	0.441	-1.196	-0.889
H13	-2.049	-0.853	-0.899
H14	-2.049	-0.853	0.899
H15	2.049	0.853	-0.899
H16	2.049	0.853	0.899

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1822	1.4528	4.9694	2.4120	3.8060	0.9742	6.9355	2.6227	2.6227	4.1307	4.1307	5.1100	5.1100	2.1127	2.1127
O2	6.1822		4.9694	1.4528	3.8060	2.4120	6.9355	0.9742	4.1307	4.1307	2.6227	2.6227	2.1127	2.1127	5.1100	5.1100
C3	1.4528	4.9694		3.9232	1.5323	2.5576	1.9879	5.8038	2.1556	2.1556	2.8073	2.8073	4.2340	4.2340	1.1111	1.1111
C4	4.9694	1.4528	3.9232		2.5576	1.5323	5.8038	1.9879	2.8073	2.8073	2.1556	2.1556	1.1111	1.1111	4.2340	4.2340
C5	2.4120	3.8060	1.5323	2.5576		1.5449	3.2625	4.5265	1.1074	1.1074	2.1906	2.1906	2.8106	2.8106	2.1816	2.1816
C6	3.8060	2.4120	2.5576	1.5323	1.5449		4.5265	3.2625	2.1906	2.1906	1.1074	1.1074	2.1816	2.1816	2.8106	2.8106
H7	0.9742	6.9355	1.9879	5.8038	3.2625	4.5265		7.7382	3.5179	3.5179	4.7324	4.7324	5.9865	5.9865	2.3594	2.3594
H8	6.9355	0.9742	5.8038	1.9879	4.5265	3.2625	7.7382		4.7324	4.7324	3.5179	3.5179	2.3594	2.3594	5.9865	5.9865
H9	2.6227	4.1307	2.1556	2.8073	1.1074	2.1906	3.5179	4.7324		1.7784	2.5497	3.1086	3.1591	2.6039	3.0849	2.5135
H10	2.6227	4.1307	2.1556	2.8073	1.1074	2.1906	3.5179	4.7324	1.7784		3.1086	2.5497	2.6039	3.1591	2.5135	3.0849
H11	4.1307	2.6227	2.8073	2.1556	2.1906	1.1074	4.7324	3.5179	2.5497	3.1086		1.7784	3.0849	2.5135	3.1591	2.6039
H12	4.1307	2.6227	2.8073	2.1556	2.1906	1.1074	4.7324	3.5179	3.1086	2.5497	1.7784		2.5135	3.0849	2.6039	3.1591
H13	5.1100	2.1127	4.2340	1.1111	2.8106	2.1816	5.9865	2.3594	3.1591	2.6039	3.0849	2.5135		1.7989	4.4380	4.7887
H14	5.1100	2.1127	4.2340	1.1111	2.8106	2.1816	5.9865	2.3594	2.6039	3.1591	2.5135	3.0849	1.7989		4.7887	4.4380
H15	2.1127	5.1100	1.1111	4.2340	2.1816	2.8106	2.3594	5.9865	3.0849	2.5135	3.1591	2.6039	4.4380	4.7887		1.7989
H16	2.1127	5.1100	1.1111	4.2340	2.1816	2.8106	2.3594	5.9865	2.5135	3.0849	2.6039	3.1591	4.7887	4.4380	1.7989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.778	O1	C3	H15	110.266
O1	C3	H16	110.266	O2	C4	C6	107.778
O2	C4	H13	110.266	O2	C4	H14	110.266
C3	O1	H7	108.366	C3	C5	C6	112.434
C3	C5	H9	108.423	C3	C5	H10	108.423
C4	O2	H8	108.366	C4	C6	C5	112.434
C4	C6	H11	108.423	C4	C6	H12	108.423
C5	C3	H15	110.222	C5	C3	H16	110.222
C5	C6	H11	110.275	C5	C6	H12	110.275
C6	C4	H13	110.222	C6	C4	H14	110.222
C6	C5	H9	110.275	C6	C5	H10	110.275
H9	C5	H10	106.825	H11	C6	H12	106.825
H13	C4	H14	108.093	H15	C3	H16	108.093

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

using model chemistry: BLYP/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	O	-0.417
2	O	-0.417
3	C	1.356
4	C	1.356
5	C	1.029
6	C	1.029
7	H	0.081
8	H	0.081
9	H	-0.497
10	H	-0.497
11	H	-0.497
12	H	-0.497
13	H	-0.527
14	H	-0.527
15	H	-0.527
16	H	-0.527

	x	y	z
x	10.410	1.397	0.000
y	1.397	11.281	0.000
z	0.000	0.000	8.508

<r²>	292.862
(<r²>)^1/2	17.113

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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