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	-308.725559
Energy at 298.15K	-308.737062
HF Energy	-308.725559
Nuclear repulsion energy	254.061158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3699	18.11
2	A	3750	3685	12.10
3	A	3073	3020	40.65
4	A	3054	3001	43.02
5	A	3050	2998	27.88
6	A	3006	2954	29.64
7	A	2998	2946	22.12
8	A	2980	2929	29.72
9	A	2926	2876	98.71
10	A	2911	2861	37.71
11	A	1498	1472	3.22
12	A	1474	1448	4.51
13	A	1471	1446	5.98
14	A	1457	1432	1.59
15	A	1419	1395	16.50
16	A	1393	1369	13.59
17	A	1383	1359	10.14
18	A	1347	1324	9.82
19	A	1299	1276	10.37
20	A	1296	1274	6.89
21	A	1264	1242	29.19
22	A	1221	1200	52.26
23	A	1190	1169	3.92
24	A	1125	1106	6.29
25	A	1096	1077	62.60
26	A	1057	1039	2.69
27	A	1019	1001	97.45
28	A	992	975	23.91
29	A	965	948	13.22
30	A	922	906	12.41
31	A	833	818	22.54
32	A	785	772	8.90
33	A	494	486	18.90
34	A	473	465	6.32
35	A	390	383	5.92
36	A	333	327	6.56
37	A	288	283	126.33
38	A	247	243	106.62
39	A	241	237	4.26
40	A	178	175	3.50
41	A	110	108	7.14
42	A	86	84	8.17

Atom	x (Å)	y (Å)	z (Å)
O1	1.184	1.339	-0.262
H2	2.052	1.686	-0.006
O3	-2.693	-0.354	-0.160
H4	-3.447	0.239	-0.025
C5	2.206	-0.885	-0.040
H6	2.263	-1.011	-1.130
H7	3.160	-0.464	0.311
H8	2.089	-1.875	0.423
C9	1.033	0.029	0.330
H10	0.995	0.137	1.432
C11	-0.307	-0.527	-0.155
H12	-0.446	-1.532	0.271
H13	-0.281	-0.632	-1.250
C14	-1.498	0.341	0.242
H15	-1.494	0.502	1.337
H16	-1.427	1.323	-0.249

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9692	4.2322	4.7655	2.4579	2.7277	2.7362	3.4088	1.4461	2.0859	2.3906	3.3442	2.6472	2.9056	3.2296	2.6110
H2	0.9692		5.1675	5.6859	2.5755	2.9293	2.4393	3.5866	1.9738	2.3627	3.2372	4.0827	3.5160	3.8040	3.9723	3.5063
O3	4.2322	5.1675		0.9683	4.9296	5.0925	5.8739	5.0521	3.7785	4.0472	2.3932	2.5737	2.6620	1.4402	2.1002	2.1033
H4	4.7655	5.6859	0.9683		5.7635	5.9481	6.6531	5.9425	4.4992	4.6755	3.2350	3.4968	3.5049	1.9700	2.3947	2.3031
C5	2.4579	2.5755	4.9296	5.7635		1.0986	1.1005	1.0992	1.5318	2.1630	2.5405	2.7473	2.7767	3.9112	4.1845	4.2565
H6	2.7277	2.9293	5.0925	5.9481	1.0986		1.7832	1.7855	2.1733	3.0803	2.7901	3.0932	2.5740	4.2246	4.7419	4.4539
H7	2.7362	2.4393	5.8739	6.6531	1.1005	1.7832		1.7755	2.1835	2.5120	3.4987	3.7615	3.7820	4.7276	4.8635	4.9550
H8	3.4088	3.5866	5.0521	5.9425	1.0992	1.7855	1.7755		2.1786	2.5028	2.8088	2.5625	3.1553	4.2194	4.3958	4.8000
C9	1.4461	1.9738	3.7785	4.4992	1.5318	2.1733	2.1835	2.1786		1.1078	1.5295	2.1512	2.1587	2.5517	2.7616	2.8399
H10	2.0859	2.3627	4.0472	4.6755	2.1630	3.0803	2.5120	2.5028	1.1078		2.1570	2.4921	3.0676	2.7693	2.5175	3.1776
C11	2.3906	3.2372	2.3932	3.2350	2.5405	2.7901	3.4987	2.8088	1.5295	2.1570		1.1002	1.1001	1.5260	2.1665	2.1648
H12	3.3442	4.0827	2.5737	3.4968	2.7473	3.0932	3.7615	2.5625	2.1512	2.4921	1.1002		1.7740	2.1476	2.5241	3.0631
H13	2.6472	3.5160	2.6620	3.5049	2.7767	2.5740	3.7820	3.1553	2.1587	3.0676	1.1001	1.7740		2.1571	3.0738	2.4778
C14	2.9056	3.8040	1.4402	1.9700	3.9112	4.2246	4.7276	4.2194	2.5517	2.7693	1.5260	2.1476	2.1571		1.1063	1.1007
H15	3.2296	3.9723	2.1002	2.3947	4.1845	4.7419	4.8635	4.3958	2.7616	2.5175	2.1665	2.5241	3.0738	1.1063		1.7868
H16	2.6110	3.5063	2.1033	2.3031	4.2565	4.4539	4.9550	4.8000	2.8399	3.1776	2.1648	3.0631	2.4778	1.1007	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.079	O1	C9	H10	108.763
O1	C9	C11	107.471	H2	O1	C9	108.564
O3	C14	C11	108.024	O3	C14	H15	110.424
O3	C14	H16	111.020	H4	O3	C14	108.736
C5	C9	H10	108.689	C5	C9	C11	112.298
H6	C5	H7	108.250	H6	C5	H8	108.679
H6	C5	C9	110.166	H7	C5	H8	107.610
H7	C5	C9	111.143	H8	C5	C9	110.897
C9	C11	H12	108.801	C9	C11	H13	109.214
C9	C11	C14	113.757	H10	C9	C11	108.454
C11	C14	H15	109.723	C11	C14	H16	109.858
H12	C11	H13	107.291	H12	C11	C14	108.342
H13	C11	C14	109.235	H15	C14	H16	107.792

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

using model chemistry: B97D3/6-31+G**

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	-0.494
2	H	0.338
3	O	-0.516
4	H	0.343
5	C	-0.562
6	H	0.171
7	H	0.142
8	H	0.158
9	C	0.077
10	H	0.123
11	C	-0.194
12	H	0.158
13	H	0.168
14	C	-0.194
15	H	0.125
16	H	0.157

	x	y	z	Total
	1.331	0.721	1.455	2.099
CHELPG
AIM
ESP

	x	y	z
x	10.316	-0.130	0.048
y	-0.130	8.658	0.093
z	0.048	0.093	7.973

<r²>	227.159
(<r²>)^1/2	15.072

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

using model chemistry: B97D3/6-31+G**

States and conformations

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