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	-308.832015
Energy at 298.15K	-308.843771
Nuclear repulsion energy	256.267478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3685	10.27
2	A	3815	3673	8.14
3	A	3121	3004	42.60
4	A	3099	2983	42.36
5	A	3097	2982	30.46
6	A	3051	2938	37.94
7	A	3049	2935	15.37
8	A	3031	2918	25.13
9	A	2975	2864	109.12
10	A	2962	2852	27.89
11	A	1541	1483	3.02
12	A	1510	1454	6.64
13	A	1507	1451	6.24
14	A	1488	1433	2.34
15	A	1474	1419	7.40
16	A	1442	1389	19.51
17	A	1415	1362	17.01
18	A	1389	1337	5.34
19	A	1337	1287	35.43
20	A	1332	1282	9.35
21	A	1304	1256	32.82
22	A	1261	1214	57.90
23	A	1225	1179	6.60
24	A	1161	1118	29.69
25	A	1140	1097	46.90
26	A	1100	1059	10.58
27	A	1076	1035	95.04
28	A	1039	1001	6.95
29	A	992	955	7.88
30	A	952	917	9.39
31	A	864	832	16.32
32	A	807	777	5.07
33	A	503	484	21.16
34	A	482	464	7.50
35	A	396	382	8.52
36	A	341	328	18.36
37	A	313	301	145.30
38	A	297	286	102.30
39	A	249	240	1.33
40	A	179	172	3.77
41	A	117	113	7.71
42	A	95	91	6.50

Atom	x (Å)	y (Å)	z (Å)
O1	1.157	1.321	-0.269
H2	1.992	1.702	0.019
O3	-2.664	-0.348	-0.173
H4	-3.416	0.230	-0.019
C5	2.199	-0.864	-0.047
H6	2.253	-0.982	-1.133
H7	3.148	-0.436	0.294
H8	2.106	-1.856	0.406
C9	1.027	0.032	0.329
H10	1.003	0.142	1.427
C11	-0.304	-0.534	-0.132
H12	-0.446	-1.529	0.305
H13	-0.287	-0.660	-1.220
C14	-1.489	0.332	0.243
H15	-1.498	0.499	1.333
H16	-1.398	1.310	-0.244

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9619	4.1708	4.7082	2.4307	2.6922	2.7137	3.3834	1.4264	2.0707	2.3657	3.3198	2.6298	2.8707	3.2077	2.5551
H2	0.9619		5.0912	5.6053	2.5758	2.9321	2.4459	3.5812	1.9537	2.3230	3.2093	4.0582	3.5088	3.7478	3.9187	3.4226
O3	4.1708	5.0912		0.9609	4.8914	5.0494	5.8310	5.0360	3.7446	4.0305	2.3674	2.5575	2.6156	1.4199	2.0840	2.0877
H4	4.7082	5.6053	0.9609		5.7203	5.9029	6.6049	5.9182	4.4615	4.6504	3.2063	3.4667	3.4673	1.9476	2.3619	2.3004
C5	2.4307	2.5758	4.8914	5.7203		1.0936	1.0960	1.0942	1.5222	2.1483	2.5259	2.7497	2.7566	3.8875	4.1745	4.2073
H6	2.6922	2.9321	5.0494	5.9029	1.0936		1.7708	1.7762	2.1603	3.0623	2.7821	3.1069	2.5620	4.1975	4.7265	4.4010
H7	2.7137	2.4459	5.8310	6.6049	1.0960	1.7708		1.7650	2.1717	2.4935	3.4796	3.7566	3.7610	4.7001	4.8513	4.8989
H8	3.3834	3.5812	5.0360	5.9182	1.0942	1.7762	1.7650		2.1759	2.5004	2.8009	2.5752	3.1312	4.2117	4.4039	4.7670
C9	1.4264	1.9537	3.7446	4.4615	1.5222	2.1603	2.1717	2.1759		1.1035	1.5188	2.1469	2.1468	2.5355	2.7572	2.8006
H10	2.0707	2.3230	4.0305	4.6504	2.1483	3.0623	2.4935	2.5004	1.1035		2.1439	2.4800	3.0522	2.7653	2.5280	3.1495
C11	2.3657	3.2093	2.3674	3.2063	2.5259	2.7821	3.4796	2.8009	1.5188	2.1439		1.0955	1.0956	1.5149	2.1536	2.1475
H12	3.3198	4.0582	2.5575	3.4667	2.7497	3.1069	3.7566	2.5752	2.1469	2.4800	1.0955		1.7628	2.1341	2.5048	3.0444
H13	2.6298	3.5088	2.6156	3.4673	2.7566	2.5620	3.7610	3.1312	2.1468	3.0522	1.0956	1.7628		2.1374	3.0538	2.4632
C14	2.8707	3.7478	1.4199	1.9476	3.8875	4.1975	4.7001	4.2117	2.5355	2.7653	1.5149	2.1341	2.1374		1.1023	1.0965
H15	3.2077	3.9187	2.0840	2.3619	4.1745	4.7265	4.8513	4.4039	2.7572	2.5280	2.1536	2.5048	3.0538	1.1023		1.7759
H16	2.5551	3.4226	2.0877	2.3004	4.2073	4.4010	4.8989	4.7670	2.8006	3.1495	2.1475	3.0444	2.4632	1.0965	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.006	O1	C9	H10	109.200
O1	C9	C11	106.835	H2	O1	C9	108.197
O3	C14	C11	107.494	O3	C14	H15	110.806
O3	C14	H16	111.473	H4	O3	C14	108.228
C5	C9	H10	108.760	C5	C9	C11	112.322
H6	C5	H7	107.945	H6	C5	H8	108.554
H6	C5	C9	110.284	H7	C5	H8	107.390
H7	C5	C9	111.043	H8	C5	C9	111.495
C9	C11	H12	109.340	C9	C11	H13	109.324
C9	C11	C14	113.393	H10	C9	C11	108.648
C11	C14	H15	109.740	C11	C14	H16	109.595
H12	C11	H13	107.126	H12	C11	C14	108.606
H13	C11	C14	108.861	H15	C14	H16	107.730

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

using model chemistry: B3PW91/6-311G*

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	-0.574
2	H	0.389
3	O	-0.581
4	H	0.389
5	C	-0.653
6	H	0.230
7	H	0.206
8	H	0.222
9	C	-0.029
10	H	0.189
11	C	-0.460
12	H	0.224
13	H	0.229
14	C	-0.178
15	H	0.181
16	H	0.216

	x	y	z	Total
	1.154	0.951	1.523	2.135
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>	222.905
(<r²>)^1/2	14.930

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

using model chemistry: B3PW91/6-311G*

States and conformations

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