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	-308.814247
Energy at 298.15K	-308.825982
Nuclear repulsion energy	256.570753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3904	3715	20.70
2	A	3889	3700	15.78
3	A	3163	3010	27.79
4	A	3143	2990	31.52
5	A	3135	2983	26.62
6	A	3082	2932	24.42
7	A	3074	2925	27.87
8	A	3064	2915	19.98
9	A	2998	2853	99.87
10	A	2987	2842	27.03
11	A	1548	1473	3.76
12	A	1516	1443	4.06
13	A	1510	1436	4.52
14	A	1498	1425	1.93
15	A	1477	1406	14.10
16	A	1447	1377	16.47
17	A	1424	1355	14.70
18	A	1397	1329	5.57
19	A	1335	1270	34.99
20	A	1331	1266	3.08
21	A	1304	1241	35.78
22	A	1260	1199	59.80
23	A	1228	1169	3.64
24	A	1177	1120	39.67
25	A	1151	1096	36.66
26	A	1113	1059	37.21
27	A	1090	1037	62.95
28	A	1049	998	11.67
29	A	997	949	7.53
30	A	959	913	7.91
31	A	874	832	14.89
32	A	809	770	3.64
33	A	506	482	19.06
34	A	484	461	5.56
35	A	397	378	7.66
36	A	341	325	6.74
37	A	304	289	129.40
38	A	273	260	104.53
39	A	252	239	1.12
40	A	180	171	3.69
41	A	119	113	7.35
42	A	95	90	6.55

Atom	x (Å)	y (Å)	z (Å)
O1	1.150	1.319	-0.270
H2	1.980	1.703	0.026
O3	-2.661	-0.347	-0.171
H4	-3.407	0.238	-0.023
C5	2.199	-0.860	-0.046
H6	2.248	-0.983	-1.131
H7	3.147	-0.428	0.290
H8	2.106	-1.848	0.412
C9	1.027	0.036	0.329
H10	0.998	0.140	1.427
C11	-0.302	-0.538	-0.133
H12	-0.439	-1.532	0.305
H13	-0.283	-0.662	-1.221
C14	-1.489	0.328	0.243
H15	-1.490	0.498	1.332
H16	-1.390	1.308	-0.240

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9614	4.1608	4.6907	2.4284	2.6910	2.7112	3.3773	1.4213	2.0719	2.3614	3.3141	2.6234	2.8650	3.1953	2.5403
H2	0.9614		5.0780	5.5837	2.5737	2.9368	2.4438	3.5744	1.9446	2.3178	3.2029	4.0496	3.5031	3.7378	3.8986	3.4035
O3	4.1608	5.0780		0.9604	4.8888	5.0419	5.8270	5.0314	3.7416	4.0225	2.3668	2.5622	2.6186	1.4152	2.0848	2.0886
H4	4.6907	5.5837	0.9604		5.7134	5.8908	6.5958	5.9109	4.4532	4.6389	3.2028	3.4713	3.4658	1.9392	2.3623	2.2943
C5	2.4284	2.5737	4.8888	5.7134		1.0930	1.0949	1.0932	1.5222	2.1480	2.5236	2.7455	2.7530	3.8855	4.1657	4.1976
H6	2.6910	2.9368	5.0419	5.8908	1.0930		1.7716	1.7754	2.1585	3.0606	2.7742	3.0962	2.5521	4.1914	4.7147	4.3899
H7	2.7112	2.4438	5.8270	6.5958	1.0949	1.7716		1.7654	2.1704	2.4966	3.4770	3.7527	3.7554	4.6973	4.8417	4.8864
H8	3.3773	3.5744	5.0314	5.9109	1.0932	1.7754	1.7654		2.1722	2.4917	2.7951	2.5671	3.1271	4.2055	4.3907	4.7546
C9	1.4213	1.9446	3.7416	4.4532	1.5222	2.1585	2.1704	2.1722		1.1034	1.5198	2.1466	2.1459	2.5343	2.7485	2.7901
H10	2.0719	2.3178	4.0225	4.6389	2.1480	3.0606	2.4966	2.4917	1.1034		2.1411	2.4736	3.0489	2.7607	2.5152	3.1379
C11	2.3614	3.2029	2.3668	3.2028	2.5236	2.7742	3.4770	2.7951	1.5198	2.1411		1.0948	1.0951	1.5165	2.1517	2.1453
H12	3.3141	4.0496	2.5622	3.4713	2.7455	3.0962	3.7527	2.5671	2.1466	2.4736	1.0948		1.7636	2.1366	2.5054	3.0440
H13	2.6234	3.5031	2.6186	3.4658	2.7530	2.5521	3.7554	3.1271	2.1459	3.0489	1.0951	1.7636		2.1398	3.0529	2.4636
C14	2.8650	3.7378	1.4152	1.9392	3.8855	4.1914	4.6973	4.2055	2.5343	2.7607	1.5165	2.1366	2.1398		1.1022	1.0969
H15	3.1953	3.8986	2.0848	2.3623	4.1657	4.7147	4.8417	4.3907	2.7485	2.5152	2.1517	2.5054	3.0529	1.1022		1.7716
H16	2.5403	3.4035	2.0886	2.2943	4.1976	4.3899	4.8864	4.7546	2.7901	3.1379	2.1453	3.0440	2.4636	1.0969	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.129	O1	C9	H10	109.653
O1	C9	C11	106.763	H2	O1	C9	107.834
O3	C14	C11	107.617	O3	C14	H15	111.214
O3	C14	H16	111.868	H4	O3	C14	107.896
C5	C9	H10	108.744	C5	C9	C11	112.118
H6	C5	H7	108.134	H6	C5	H8	108.604
H6	C5	C9	110.170	H7	C5	H8	107.568
H7	C5	C9	111.001	H8	C5	C9	111.253
C9	C11	H12	109.295	C9	C11	H13	109.225
C9	C11	C14	113.160	H10	C9	C11	108.372
C11	C14	H15	109.487	C11	C14	H16	109.297
H12	C11	H13	107.284	H12	C11	C14	108.738
H13	C11	C14	108.970	H15	C14	H16	107.337

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

using model chemistry: mPW1PW91/6-31G**

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	-0.554
2	H	0.317
3	O	-0.563
4	H	0.319
5	C	-0.403
6	H	0.145
7	H	0.118
8	H	0.133
9	C	0.112
10	H	0.104
11	C	-0.245
12	H	0.136
13	H	0.144
14	C	0.008
15	H	0.096
16	H	0.132

	x	y	z	Total
	1.143	0.874	1.381	1.994
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>	222.006
(<r²>)^1/2	14.900

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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