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	-308.670212
Energy at 298.15K	-308.681920
Nuclear repulsion energy	254.320013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3532	3.04
2	A	3675	3520	3.40
3	A	3153	3020	34.56
4	A	3132	2999	34.14
5	A	3130	2997	30.02
6	A	3091	2960	23.01
7	A	3072	2942	17.31
8	A	3050	2921	22.52
9	A	3005	2878	85.84
10	A	2991	2864	35.44
11	A	1567	1500	3.18
12	A	1539	1474	6.82
13	A	1536	1471	8.57
14	A	1525	1460	1.71
15	A	1466	1404	5.89
16	A	1451	1390	8.31
17	A	1443	1382	20.78
18	A	1398	1339	7.31
19	A	1355	1298	12.54
20	A	1340	1283	0.94
21	A	1302	1247	23.26
22	A	1260	1207	57.62
23	A	1218	1167	2.07
24	A	1171	1121	9.31
25	A	1132	1084	60.00
26	A	1105	1058	14.24
27	A	1061	1016	48.65
28	A	1018	975	45.22
29	A	1007	964	14.70
30	A	961	920	19.00
31	A	859	822	18.78
32	A	820	785	14.06
33	A	501	480	23.23
34	A	479	459	6.17
35	A	396	379	11.04
36	A	336	322	13.38
37	A	310	296	174.01
38	A	276	264	139.62
39	A	246	235	0.25
40	A	181	173	5.26
41	A	114	109	10.89
42	A	94	90	7.92

Atom	x (Å)	y (Å)	z (Å)
O1	1.155	1.338	-0.264
H2	2.002	1.747	-0.003
O3	-2.682	-0.358	-0.165
H4	-3.462	0.219	-0.065
C5	2.210	-0.872	-0.057
H6	2.254	-0.968	-1.147
H7	3.161	-0.447	0.291
H8	2.115	-1.873	0.379
C9	1.033	0.013	0.342
H10	1.013	0.123	1.440
C11	-0.305	-0.541	-0.127
H12	-0.462	-1.531	0.318
H13	-0.282	-0.670	-1.216
C14	-1.479	0.350	0.239
H15	-1.487	0.541	1.324
H16	-1.386	1.314	-0.275

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9761	4.1958	4.7541	2.4579	2.7033	2.7420	3.4124	1.4615	2.0974	2.3830	3.3443	2.6457	2.8576	3.1838	2.5411
H2	0.9761		5.1374	5.6734	2.6279	2.9571	2.4989	3.6418	2.0155	2.3871	3.2513	4.1136	3.5389	3.7586	3.9231	3.4264
O3	4.1958	5.1374		0.9750	4.9209	5.0700	5.8614	5.0603	3.7684	4.0577	2.3845	2.5571	2.6393	1.4528	2.1102	2.1179
H4	4.7541	5.6734	0.9750		5.7764	5.9375	6.6656	5.9731	4.5185	4.7228	3.2477	3.4942	3.4971	2.0099	2.4358	2.3558
C5	2.4579	2.6279	4.9209	5.7764		1.0950	1.0974	1.0958	1.5258	2.1594	2.5382	2.7783	2.7558	3.8984	4.1928	4.2148
H6	2.7033	2.9571	5.0700	5.9375	1.0950		1.7775	1.7790	2.1611	3.0695	2.7877	3.1370	2.5541	4.1952	4.7313	4.3844
H7	2.7420	2.4989	5.8614	6.6656	1.0974	1.7775		1.7704	2.1772	2.5014	3.4922	3.7819	3.7642	4.7086	4.8633	4.9091
H8	3.4124	3.6418	5.0603	5.9731	1.0958	1.7790	1.7704		2.1747	2.5145	2.8085	2.6006	3.1200	4.2289	4.4385	4.7797
C9	1.4615	2.0155	3.7684	4.5185	1.5258	2.1611	2.1772	2.1747		1.1037	1.5230	2.1504	2.1503	2.5376	2.7566	2.8158
H10	2.0974	2.3871	4.0577	4.7228	2.1594	3.0695	2.5014	2.5145	1.1037		2.1533	2.4848	3.0595	2.7766	2.5384	3.1814
C11	2.3830	3.2513	2.3845	3.2477	2.5382	2.7877	3.4922	2.8085	1.5230	2.1533		1.0972	1.0964	1.5192	2.1627	2.1523
H12	3.3443	4.1136	2.5571	3.4942	2.7783	3.1370	3.7819	2.6006	2.1504	2.4848	1.0972		1.7684	2.1405	2.5219	3.0500
H13	2.6457	3.5389	2.6393	3.4971	2.7558	2.5541	3.7642	3.1200	2.1503	3.0595	1.0964	1.7684		2.1431	3.0618	2.4581
C14	2.8576	3.7586	1.4528	2.0099	3.8984	4.1952	4.7086	4.2289	2.5376	2.7766	1.5192	2.1405	2.1431		1.1021	1.0963
H15	3.1838	3.9231	2.1102	2.4358	4.1928	4.7313	4.8633	4.4385	2.7566	2.5384	2.1627	2.5219	3.0618	1.1021		1.7794
H16	2.5411	3.4264	2.1179	2.3558	4.2148	4.3844	4.9091	4.7797	2.8158	3.1814	2.1523	3.0500	2.4581	1.0963	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.709	O1	C9	H10	108.904
O1	C9	C11	105.952	H2	O1	C9	109.954
O3	C14	C11	106.682	O3	C14	H15	110.619
O3	C14	H16	111.604	H4	O3	C14	110.203
C5	C9	H10	109.366	C5	C9	C11	112.716
H6	C5	H7	108.338	H6	C5	H8	108.588
H6	C5	C9	110.001	H7	C5	H8	107.649
H7	C5	C9	111.134	H8	C5	C9	111.035
C9	C11	H12	109.230	C9	C11	H13	109.270
C9	C11	C14	113.049	H10	C9	C11	109.082
C11	C14	H15	110.173	C11	C14	H16	109.693
H12	C11	H13	107.448	H12	C11	C14	108.717
H13	C11	C14	108.973	H15	C14	H16	108.075

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)

using model chemistry: B3PW91/6-31G

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	O	-0.625
2	H	0.367
3	O	-0.635
4	H	0.368
5	C	-0.483
6	H	0.179
7	H	0.149
8	H	0.164
9	C	0.052
10	H	0.146
11	C	-0.277
12	H	0.171
13	H	0.181
14	C	-0.074
15	H	0.137
16	H	0.180

	x	y	z	Total
	1.484	0.964	1.583	2.375
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	224.999
(<r²>)^1/2	15.000

All results from a given calculation for C4H10O2 (1,3-Butanediol)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)