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	-308.876314
Energy at 298.15K	-308.888194
HF Energy	-308.876314
Nuclear repulsion energy	256.510725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3931	3760	31.66
2	A	3921	3751	24.99
3	A	3131	2995	36.67
4	A	3114	2978	36.68
5	A	3109	2974	29.76
6	A	3062	2929	33.59
7	A	3057	2924	15.27
8	A	3040	2908	20.96
9	A	2989	2859	100.67
10	A	2979	2849	24.94
11	A	1547	1480	2.76
12	A	1508	1442	6.64
13	A	1498	1432	4.23
14	A	1496	1430	2.67
15	A	1479	1414	9.24
16	A	1445	1382	16.60
17	A	1421	1359	20.56
18	A	1397	1336	4.54
19	A	1337	1279	28.54
20	A	1334	1276	8.27
21	A	1310	1253	40.25
22	A	1268	1212	49.90
23	A	1236	1182	6.23
24	A	1175	1124	37.17
25	A	1151	1101	39.60
26	A	1112	1063	25.08
27	A	1087	1040	77.96
28	A	1046	1000	8.49
29	A	1001	958	6.94
30	A	962	920	8.86
31	A	874	836	15.37
32	A	829	793	5.15
33	A	515	493	19.21
34	A	492	470	7.10
35	A	406	388	7.40
36	A	348	333	6.11
37	A	315	301	120.77
38	A	265	254	103.07
39	A	261	249	2.89
40	A	188	180	3.61
41	A	135	129	13.17
42	A	106	101	3.49

Atom	x (Å)	y (Å)	z (Å)
O1	1.165	1.320	-0.265
H2	1.997	1.693	0.029
O3	-2.671	-0.349	-0.162
H4	-3.413	0.236	-0.011
C5	2.201	-0.865	-0.045
H6	2.252	-0.982	-1.130
H7	3.147	-0.434	0.299
H8	2.100	-1.853	0.411
C9	1.027	0.030	0.329
H10	0.997	0.141	1.424
C11	-0.306	-0.535	-0.139
H12	-0.454	-1.525	0.305
H13	-0.281	-0.662	-1.226
C14	-1.490	0.337	0.233
H15	-1.490	0.515	1.319
H16	-1.404	1.306	-0.269

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9580	4.1845	4.7117	2.4285	2.6886	2.7065	3.3768	1.4272	2.0670	2.3710	3.3225	2.6352	2.8750	3.1951	2.5691
H2	0.9580		5.0983	5.6030	2.5674	2.9265	2.4334	3.5684	1.9484	2.3137	3.2087	4.0541	3.5090	3.7471	3.9002	3.4358
O3	4.1845	5.0983		0.9570	4.9010	5.0572	5.8370	5.0351	3.7500	4.0265	2.3729	2.5533	2.6341	1.4213	2.0820	2.0865
H4	4.7117	5.6030	0.9570		5.7216	5.9021	6.6018	5.9107	4.4584	4.6389	3.2046	3.4584	3.4773	1.9410	2.3543	2.2909
C5	2.4285	2.5674	4.9010	5.7216		1.0929	1.0947	1.0932	1.5227	2.1494	2.5302	2.7579	2.7568	3.8922	4.1707	4.2145
H6	2.6886	2.9265	5.0572	5.9021	1.0929		1.7729	1.7777	2.1570	3.0596	2.7793	3.1106	2.5556	4.1955	4.7168	4.3980
H7	2.7065	2.4334	5.8370	6.6018	1.0947	1.7729		1.7675	2.1702	2.4939	3.4819	3.7623	3.7593	4.7015	4.8425	4.9055
H8	3.3768	3.5684	5.0351	5.9107	1.0932	1.7777	1.7675		2.1686	2.4938	2.7973	2.5764	3.1256	4.2090	4.3959	4.7665
C9	1.4272	1.9484	3.7500	4.4584	1.5227	2.1570	2.1702	2.1686		1.1013	1.5215	2.1473	2.1468	2.5381	2.7488	2.8103
H10	2.0670	2.3137	4.0265	4.6389	2.1494	3.0596	2.4939	2.4938	1.1013		2.1443	2.4766	3.0500	2.7649	2.5179	3.1607
C11	2.3710	3.2087	2.3729	3.2046	2.5302	2.7793	3.4819	2.7973	1.5215	2.1443		1.0945	1.0946	1.5173	2.1525	2.1479
H12	3.3225	4.0541	2.5533	3.4584	2.7579	3.1106	3.7623	2.5764	2.1473	2.4766	1.0945		1.7654	2.1321	2.5035	3.0408
H13	2.6352	3.5090	2.6341	3.4773	2.7568	2.5556	3.7593	3.1256	2.1468	3.0500	1.0946	1.7654		2.1416	3.0536	2.4593
C14	2.8750	3.7471	1.4213	1.9410	3.8922	4.1955	4.7015	4.2090	2.5381	2.7649	1.5173	2.1321	2.1416		1.1006	1.0949
H15	3.1951	3.9002	2.0820	2.3543	4.1707	4.7168	4.8425	4.3959	2.7488	2.5179	2.1525	2.5035	3.0536	1.1006		1.7761
H16	2.5691	3.4358	2.0865	2.2909	4.2145	4.3980	4.9055	4.7665	2.8103	3.1607	2.1479	3.0408	2.4593	1.0949	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.784	O1	C9	H10	108.979
O1	C9	C11	106.999	H2	O1	C9	107.921
O3	C14	C11	107.658	O3	C14	H15	110.646
O3	C14	H16	111.383	H4	O3	C14	107.801
C5	C9	H10	108.940	C5	C9	C11	112.438
H6	C5	H7	108.271	H6	C5	H8	108.809
H6	C5	C9	110.020	H7	C5	H8	107.766
H7	C5	C9	110.963	H8	C5	C9	110.927
C9	C11	H12	109.251	C9	C11	H13	109.208
C9	C11	C14	113.278	H10	C9	C11	108.620
C11	C14	H15	109.590	C11	C14	H16	109.567
H12	C11	H13	107.501	H12	C11	C14	108.352
H13	C11	C14	109.090	H15	C14	H16	107.988

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

using model chemistry: wB97X-D/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	-0.402
2	H	0.242
3	O	-0.412
4	H	0.243
5	C	-0.301
6	H	0.124
7	H	0.104
8	H	0.116
9	C	-0.020
10	H	0.104
11	C	-0.253
12	H	0.124
13	H	0.131
14	C	-0.003
15	H	0.085
16	H	0.117

	x	y	z	Total
	1.156	0.875	1.466	2.062
CHELPG
AIM
ESP

	x	y	z
x	9.316	-0.171	0.058
y	-0.171	7.675	0.115
z	0.058	0.115	7.077

<r²>	222.507
(<r²>)^1/2	14.917

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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