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	-305.888839
Energy at 298.15K	-305.900574
HF Energy	-305.287260
Nuclear repulsion energy	241.643669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3509	3350	0.00
2	A_g	3094	2953	0.00
3	A_g	3035	2897	0.00
4	A_g	1631	1557	0.00
5	A_g	1592	1519	0.00
6	A_g	1499	1430	0.00
7	A_g	1419	1354	0.00
8	A_g	1295	1236	0.00
9	A_g	1068	1019	0.00
10	A_g	1055	1007	0.00
11	A_g	995	950	0.00
12	A_g	371	354	0.00
13	A_g	319	305	0.00
14	A_u	3159	3015	59.71
15	A_u	3067	2927	103.01
16	A_u	1392	1329	4.68
17	A_u	1242	1186	1.78
18	A_u	1003	958	2.66
19	A_u	793	757	0.51
20	A_u	301	288	281.09
21	A_u	115	109	23.35
22	A_u	80	76	2.31
23	B_g	3135	2993	0.00
24	B_g	3068	2928	0.00
25	B_g	1381	1318	0.00
26	B_g	1340	1279	0.00
27	B_g	1208	1153	0.00
28	B_g	869	830	0.00
29	B_g	296	283	0.00
30	B_g	162	155	0.00
31	B_u	3509	3350	0.95
32	B_u	3102	2961	37.58
33	B_u	3034	2896	76.03
34	B_u	1633	1558	4.78
35	B_u	1599	1526	6.56
36	B_u	1504	1436	15.45
37	B_u	1360	1298	46.24
38	B_u	1247	1190	69.90
39	B_u	1028	981	122.64
40	B_u	978	934	1.67
41	B_u	509	486	47.95
42	B_u	138	131	9.12

Atom	x (Å)	y (Å)	z (Å)
O1	1.258	2.813	0.000
O2	-1.258	-2.813	0.000
C3	1.421	1.349	0.000
C4	-1.421	-1.349	0.000
C5	0.000	0.772	0.000
C6	0.000	-0.772	0.000
H7	2.165	3.216	0.000
H8	-2.165	-3.216	0.000
H9	-0.520	1.155	0.885
H10	-0.520	1.155	-0.885
H11	0.520	-1.155	0.885
H12	0.520	-1.155	-0.885
H13	-1.963	-0.995	-0.890
H14	-1.963	-0.995	0.890
H15	1.963	0.995	-0.890
H16	1.963	0.995	0.890

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1629	1.4729	4.9498	2.3973	3.7995	0.9926	6.9329	2.5876	2.5876	4.1320	4.1320	5.0664	5.0664	2.1427	2.1427
O2	6.1629		4.9498	1.4729	3.7995	2.3973	6.9329	0.9926	4.1320	4.1320	2.5876	2.5876	2.1427	2.1427	5.0664	5.0664
C3	1.4729	4.9498		3.9191	1.5339	2.5534	2.0095	5.8052	2.1429	2.1429	2.8047	2.8047	4.2118	4.2118	1.1000	1.1000
C4	4.9498	1.4729	3.9191		2.5534	1.5339	5.8052	2.0095	2.8047	2.8047	2.1429	2.1429	1.1000	1.1000	4.2118	4.2118
C5	2.3973	3.7995	1.5339	2.5534		1.5446	3.2648	4.5379	1.0961	1.0961	2.1840	2.1840	2.7872	2.7872	2.1665	2.1665
C6	3.7995	2.3973	2.5534	1.5339	1.5446		4.5379	3.2648	2.1840	2.1840	1.0961	1.0961	2.1665	2.1665	2.7872	2.7872
H7	0.9926	6.9329	2.0095	5.8052	3.2648	4.5379		7.7536	3.4991	3.4991	4.7533	4.7533	5.9637	5.9637	2.4006	2.4006
H8	6.9329	0.9926	5.8052	2.0095	4.5379	3.2648	7.7536		4.7533	4.7533	3.4991	3.4991	2.4006	2.4006	5.9637	5.9637
H9	2.5876	4.1320	2.1429	2.8047	1.0961	2.1840	3.4991	4.7533		1.7708	2.5340	3.0914	3.1395	2.5893	3.0567	2.4882
H10	2.5876	4.1320	2.1429	2.8047	1.0961	2.1840	3.4991	4.7533	1.7708		3.0914	2.5340	2.5893	3.1395	2.4882	3.0567
H11	4.1320	2.5876	2.8047	2.1429	2.1840	1.0961	4.7533	3.4991	2.5340	3.0914		1.7708	3.0567	2.4882	3.1395	2.5893
H12	4.1320	2.5876	2.8047	2.1429	2.1840	1.0961	4.7533	3.4991	3.0914	2.5340	1.7708		2.4882	3.0567	2.5893	3.1395
H13	5.0664	2.1427	4.2118	1.1000	2.7872	2.1665	5.9637	2.4006	3.1395	2.5893	3.0567	2.4882		1.7800	4.4012	4.7475
H14	5.0664	2.1427	4.2118	1.1000	2.7872	2.1665	5.9637	2.4006	2.5893	3.1395	2.4882	3.0567	1.7800		4.7475	4.4012
H15	2.1427	5.0664	1.1000	4.2118	2.1665	2.7872	2.4006	5.9637	3.0567	2.4882	3.1395	2.5893	4.4012	4.7475		1.7800
H16	2.1427	5.0664	1.1000	4.2118	2.1665	2.7872	2.4006	5.9637	2.4882	3.0567	2.5893	3.1395	4.7475	4.4012	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	105.727	O1	C3	H15	111.956
O1	C3	H16	111.956	O2	C4	C6	105.727
O2	C4	H13	111.956	O2	C4	H14	111.956
C3	O1	H7	107.587	C3	C5	C6	112.081
C3	C5	H9	107.980	C3	C5	H10	107.980
C4	O2	H8	107.587	C4	C6	C5	112.081
C4	C6	H11	107.980	C4	C6	H12	107.980
C5	C3	H15	109.579	C5	C3	H16	109.579
C5	C6	H11	110.446	C5	C6	H12	110.446
C6	C4	H13	109.579	C6	C4	H14	109.579
C6	C5	H9	110.446	C6	C5	H10	110.446
H9	C5	H10	107.758	H11	C6	H12	107.758
H13	C4	H14	108.012	H15	C3	H16	108.012

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

using model chemistry: MP2/3-21G

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	ESP
1	O	-0.570	-0.647
2	O	-0.570	-0.650
3	C	-0.097	0.261
4	C	-0.097	0.289
5	C	-0.394	-0.116
6	C	-0.394	-0.144
7	H	0.341	0.403
8	H	0.341	0.402
9	H	0.198	0.063
10	H	0.198	0.063
11	H	0.198	0.067
12	H	0.198	0.067
13	H	0.162	-0.018
14	H	0.162	-0.018
15	H	0.162	-0.011
16	H	0.162	-0.011

	x	y	z
x	7.080	1.124	0.000
y	1.124	7.958	0.000
z	0.000	0.000	5.712

<r²>	290.443
(<r²>)^1/2	17.042

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

using model chemistry: MP2/3-21G

States and conformations

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