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	-308.817771
Energy at 298.15K	-308.829418
Nuclear repulsion energy	255.437576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3863	3726	31.05
2	A	3846	3710	21.49
3	A	3129	3019	32.12
4	A	3112	3002	33.07
5	A	3107	2997	25.17
6	A	3064	2956	19.48
7	A	3053	2945	21.23
8	A	3033	2926	20.15
9	A	2992	2886	74.31
10	A	2976	2870	34.26
11	A	1499	1446	3.00
12	A	1473	1421	6.46
13	A	1465	1413	4.70
14	A	1458	1406	2.83
15	A	1439	1388	15.35
16	A	1412	1362	14.94
17	A	1385	1336	13.39
18	A	1358	1310	2.98
19	A	1309	1262	32.91
20	A	1306	1260	3.42
21	A	1281	1235	32.54
22	A	1241	1198	38.27
23	A	1206	1163	2.30
24	A	1144	1103	36.84
25	A	1130	1090	36.23
26	A	1091	1052	9.82
27	A	1067	1029	95.63
28	A	1034	997	7.55
29	A	979	944	9.29
30	A	940	907	8.65
31	A	857	827	18.10
32	A	793	765	4.03
33	A	498	481	18.62
34	A	480	463	4.38
35	A	393	379	5.12
36	A	338	326	6.98
37	A	287	276	134.63
38	A	277	267	67.36
39	A	237	229	0.64
40	A	179	173	3.26
41	A	111	107	6.36
42	A	86	83	8.07

Atom	x (Å)	y (Å)	z (Å)
O1	1.178	1.328	-0.264
H2	2.036	1.682	-0.007
O3	-2.676	-0.347	-0.169
H4	-3.432	0.224	-0.001
C5	2.195	-0.878	-0.037
H6	2.255	-1.012	-1.125
H7	3.147	-0.453	0.313
H8	2.081	-1.865	0.434
C9	1.028	0.031	0.325
H10	0.989	0.140	1.426
C11	-0.306	-0.522	-0.155
H12	-0.443	-1.531	0.260
H13	-0.284	-0.619	-1.251
C14	-1.493	0.333	0.249
H15	-1.495	0.476	1.345
H16	-1.421	1.325	-0.223

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9630	4.2032	4.7478	2.4399	2.7167	2.7170	3.3907	1.4322	2.0742	2.3739	3.3281	2.6270	2.8958	3.2345	2.5995
H2	0.9630		5.1326	5.6592	2.5653	2.9254	2.4278	3.5746	1.9625	2.3509	3.2190	4.0670	3.4959	3.7864	3.9692	3.4823
O3	4.2032	5.1326		0.9620	4.9015	5.0672	5.8442	5.0291	3.7558	4.0266	2.3768	2.5640	2.6399	1.4269	2.0882	2.0910
H4	4.7478	5.6592	0.9620		5.7340	5.9278	6.6217	5.9111	4.4762	4.6467	3.2179	3.4763	3.4908	1.9584	2.3719	2.3034
C5	2.4399	2.5653	4.9015	5.7340		1.0987	1.1003	1.0991	1.5229	2.1518	2.5285	2.7333	2.7722	3.8920	4.1665	4.2386
H6	2.7167	2.9254	5.0672	5.9278	1.0987		1.7825	1.7856	2.1677	3.0727	2.7821	3.0770	2.5723	4.2127	4.7312	4.4492
H7	2.7170	2.4278	5.8442	6.6217	1.1003	1.7825		1.7742	2.1740	2.4997	3.4853	3.7491	3.7743	4.7067	4.8459	4.9315
H8	3.3907	3.5746	5.0291	5.9111	1.0991	1.7856	1.7742		2.1714	2.4893	2.8008	2.5511	3.1592	4.1993	4.3699	4.7823
C9	1.4322	1.9625	3.7558	4.4762	1.5229	2.1677	2.1740	2.1714		1.1071	1.5216	2.1468	2.1510	2.5400	2.7578	2.8237
H10	2.0742	2.3509	4.0266	4.6467	2.1518	3.0727	2.4997	2.4893	1.1071		2.1485	2.4909	3.0599	2.7539	2.5085	3.1518
C11	2.3739	3.2190	2.3768	3.2179	2.5285	2.7821	3.4853	2.8008	1.5216	2.1485		1.1000	1.1001	1.5178	2.1591	2.1589
H12	3.3281	4.0670	2.5640	3.4763	2.7333	3.0770	3.7491	2.5511	2.1468	2.4909	1.1000		1.7722	2.1398	2.5126	3.0577
H13	2.6270	3.4959	2.6399	3.4908	2.7722	2.5723	3.7743	3.1592	2.1510	3.0599	1.1001	1.7722		2.1488	3.0668	2.4758
C14	2.8958	3.7864	1.4269	1.9584	3.8920	4.2127	4.7067	4.1993	2.5400	2.7539	1.5178	2.1398	2.1488		1.1056	1.1007
H15	3.2345	3.9692	2.0882	2.3719	4.1665	4.7312	4.8459	4.3699	2.7578	2.5085	2.1591	2.5126	3.0668	1.1056		1.7849
H16	2.5995	3.4823	2.0910	2.3034	4.2386	4.4492	4.9315	4.7823	2.8237	3.1518	2.1589	3.0577	2.4758	1.1007	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.275	O1	C9	H10	108.869
O1	C9	C11	106.923	H2	O1	C9	108.454
O3	C14	C11	107.599	O3	C14	H15	110.448
O3	C14	H16	110.981	H4	O3	C14	108.560
C5	C9	H10	108.773	C5	C9	C11	112.301
H6	C5	H7	108.312	H6	C5	H8	108.671
H6	C5	C9	110.511	H7	C5	H8	107.550
H7	C5	C9	110.914	H8	C5	C9	110.783
C9	C11	H12	108.879	C9	C11	H13	109.205
C9	C11	C14	113.373	H10	C9	C11	108.611
C11	C14	H15	109.779	C11	C14	H16	110.047
H12	C11	H13	107.318	H12	C11	C14	108.597
H13	C11	C14	109.290	H15	C14	H16	107.991

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

using model chemistry: B3PW91/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	-0.588
2	H	0.098
3	O	-0.515
4	H	0.117
5	C	0.486
6	H	-0.071
7	H	-0.193
8	H	-0.127
9	C	0.771
10	H	-0.385
11	C	0.441
12	H	-0.249
13	H	-0.265
14	C	1.055
15	H	-0.313
16	H	-0.262

	x	y	z	Total
	1.225	0.626	1.424	1.980
CHELPG
AIM
ESP

	x	y	z
x	10.776	-0.145	0.020
y	-0.145	8.980	0.103
z	0.020	0.103	8.256

<r²>	224.813
(<r²>)^1/2	14.994

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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