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	-307.165543
Energy at 298.15K	-307.177175
Nuclear repulsion energy	242.463545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3471	3339	0.00
2	A_g	3056	2940	0.00
3	A_g	2980	2867	0.00
4	A_g	1591	1530	0.00
5	A_g	1555	1496	0.00
6	A_g	1469	1413	0.00
7	A_g	1395	1342	0.00
8	A_g	1279	1231	0.00
9	A_g	1059	1019	0.00
10	A_g	1049	1009	0.00
11	A_g	991	954	0.00
12	A_g	365	351	0.00
13	A_g	319	307	0.00
14	A_u	3116	2998	68.12
15	A_u	3003	2889	119.24
16	A_u	1364	1312	4.38
17	A_u	1215	1169	0.85
18	A_u	984	946	2.41
19	A_u	788	758	1.21
20	A_u	299	287	270.99
21	A_u	108	104	20.69
22	A_u	76	73	1.81
23	B_g	3088	2971	0.00
24	B_g	3005	2891	0.00
25	B_g	1355	1304	0.00
26	B_g	1308	1258	0.00
27	B_g	1177	1132	0.00
28	B_g	854	822	0.00
29	B_g	294	283	0.00
30	B_g	153	147	0.00
31	B_u	3470	3339	2.92
32	B_u	3065	2949	47.21
33	B_u	2980	2867	93.27
34	B_u	1594	1533	5.48
35	B_u	1564	1504	6.78
36	B_u	1474	1418	10.76
37	B_u	1343	1292	53.13
38	B_u	1233	1186	63.97
39	B_u	1021	983	148.13
40	B_u	974	937	1.25
41	B_u	507	487	46.58
42	B_u	135	130	7.99

Atom	x (Å)	y (Å)	z (Å)
O1	1.256	2.799	0.000
O2	-1.256	-2.799	0.000
C3	1.416	1.347	0.000
C4	-1.416	-1.347	0.000
C5	0.000	0.769	0.000
C6	0.000	-0.769	0.000
H7	2.164	3.206	0.000
H8	-2.164	-3.206	0.000
H9	-0.521	1.154	0.884
H10	-0.521	1.154	-0.884
H11	0.521	-1.154	0.884
H12	0.521	-1.154	-0.884
H13	-1.958	-0.988	-0.890
H14	-1.958	-0.988	0.890
H15	1.958	0.988	-0.890
H16	1.958	0.988	0.890

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1350	1.4607	4.9321	2.3866	3.7824	0.9951	6.9097	2.5780	2.5780	4.1163	4.1163	5.0458	5.0458	2.1361	2.1361
O2	6.1350		4.9321	1.4607	3.7824	2.3866	6.9097	0.9951	4.1163	4.1163	2.5780	2.5780	2.1361	2.1361	5.0458	5.0458
C3	1.4607	4.9321		3.9092	1.5298	2.5464	2.0033	5.7916	2.1389	2.1389	2.7994	2.7994	4.1989	4.1989	1.1017	1.1017
C4	4.9321	1.4607	3.9092		2.5464	1.5298	5.7916	2.0033	2.7994	2.7994	2.1389	2.1389	1.1017	1.1017	4.1989	4.1989
C5	2.3866	3.7824	1.5298	2.5464		1.5383	3.2585	4.5255	1.0964	1.0964	2.1799	2.1799	2.7774	2.7774	2.1618	2.1618
C6	3.7824	2.3866	2.5464	1.5298	1.5383		4.5255	3.2585	2.1799	2.1799	1.0964	1.0964	2.1618	2.1618	2.7774	2.7774
H7	0.9951	6.9097	2.0033	5.7916	3.2585	4.5255		7.7350	3.4931	3.4931	4.7417	4.7417	5.9471	5.9471	2.3981	2.3981
H8	6.9097	0.9951	5.7916	2.0033	4.5255	3.2585	7.7350		4.7417	4.7417	3.4931	3.4931	2.3981	2.3981	5.9471	5.9471
H9	2.5780	4.1163	2.1389	2.7994	1.0964	2.1799	3.4931	4.7417		1.7688	2.5324	3.0890	3.1305	2.5791	3.0533	2.4848
H10	2.5780	4.1163	2.1389	2.7994	1.0964	2.1799	3.4931	4.7417	1.7688		3.0890	2.5324	2.5791	3.1305	2.4848	3.0533
H11	4.1163	2.5780	2.7994	2.1389	2.1799	1.0964	4.7417	3.4931	2.5324	3.0890		1.7688	3.0533	2.4848	3.1305	2.5791
H12	4.1163	2.5780	2.7994	2.1389	2.1799	1.0964	4.7417	3.4931	3.0890	2.5324	1.7688		2.4848	3.0533	2.5791	3.1305
H13	5.0458	2.1361	4.1989	1.1017	2.7774	2.1618	5.9471	2.3981	3.1305	2.5791	3.0533	2.4848		1.7801	4.3862	4.7337
H14	5.0458	2.1361	4.1989	1.1017	2.7774	2.1618	5.9471	2.3981	2.5791	3.1305	2.4848	3.0533	1.7801		4.7337	4.3862
H15	2.1361	5.0458	1.1017	4.1989	2.1618	2.7774	2.3981	5.9471	3.0533	2.4848	3.1305	2.5791	4.3862	4.7337		1.7801
H16	2.1361	5.0458	1.1017	4.1989	2.1618	2.7774	2.3981	5.9471	2.4848	3.0533	2.5791	3.1305	4.7337	4.3862	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	105.866	O1	C3	H15	112.187
O1	C3	H16	112.187	O2	C4	C6	105.866
O2	C4	H13	112.187	O2	C4	H14	112.187
C3	O1	H7	107.812	C3	C5	C6	112.189
C3	C5	H9	107.934	C3	C5	H10	107.934
C4	O2	H8	107.812	C4	C6	C5	112.189
C4	C6	H11	107.934	C4	C6	H12	107.934
C5	C3	H15	109.393	C5	C3	H16	109.393
C5	C6	H11	110.540	C5	C6	H12	110.540
C6	C4	H13	109.393	C6	C4	H14	109.393
C6	C5	H9	110.540	C6	C5	H10	110.540
H9	C5	H10	107.536	H11	C6	H12	107.536
H13	C4	H14	107.772	H15	C3	H16	107.772

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)

using model chemistry: B3LYP/3-21G*

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	-0.553
2	O	-0.553
3	C	-0.127
4	C	-0.127
5	C	-0.391
6	C	-0.391
7	H	0.332
8	H	0.332
9	H	0.201
10	H	0.201
11	H	0.201
12	H	0.201
13	H	0.168
14	H	0.168
15	H	0.168
16	H	0.168

	x	y	z
x	7.355	1.262	0.000
y	1.262	8.263	0.000
z	0.000	0.000	5.803

<r²>	287.808
(<r²>)^1/2	16.965

All results from a given calculation for C4H10O2 (1,4-Butanediol)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)