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	-307.119576
Energy at 298.15K	-307.131529
Nuclear repulsion energy	246.544318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4201	3817	0.00
2	A_g	3155	2867	0.00
3	A_g	3127	2841	0.00
4	A_g	1651	1500	0.00
5	A_g	1617	1469	0.00
6	A_g	1592	1447	0.00
7	A_g	1510	1372	0.00
8	A_g	1359	1234	0.00
9	A_g	1178	1071	0.00
10	A_g	1118	1015	0.00
11	A_g	1111	1009	0.00
12	A_g	386	351	0.00
13	A_g	364	331	0.00
14	A_u	3210	2916	136.79
15	A_u	3145	2858	62.99
16	A_u	1437	1305	0.45
17	A_u	1328	1207	5.79
18	A_u	1018	925	2.13
19	A_u	802	729	0.24
20	A_u	279	254	255.17
21	A_u	105	95	18.40
22	A_u	90	81	5.01
23	B_g	3180	2890	0.00
24	B_g	3149	2861	0.00
25	B_g	1426	1296	0.00
26	B_g	1400	1272	0.00
27	B_g	1282	1164	0.00
28	B_g	872	793	0.00
29	B_g	276	251	0.00
30	B_g	170	155	0.00
31	B_u	4200	3817	126.72
32	B_u	3161	2872	101.34
33	B_u	3126	2840	97.75
34	B_u	1653	1502	7.16
35	B_u	1626	1477	4.24
36	B_u	1588	1443	16.37
37	B_u	1418	1288	84.17
38	B_u	1295	1177	91.23
39	B_u	1181	1073	229.95
40	B_u	1047	951	0.95
41	B_u	561	510	40.73
42	B_u	151	137	6.72

Atom	x (Å)	y (Å)	z (Å)
O1	1.489	2.644	0.000
O2	-1.489	-2.644	0.000
C3	1.489	1.243	0.000
C4	-1.489	-1.243	0.000
C5	0.052	0.761	0.000
C6	-0.052	-0.761	0.000
H7	2.368	2.973	0.000
H8	-2.368	-2.973	0.000
H9	-0.448	1.173	0.871
H10	-0.448	1.173	-0.871
H11	0.448	-1.173	0.871
H12	0.448	-1.173	-0.871
H13	-2.007	-0.863	-0.878
H14	-2.007	-0.863	0.878
H15	2.007	0.863	-0.878
H16	2.007	0.863	0.878

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0695	1.4017	4.8966	2.3691	3.7377	0.9383	6.8138	2.5840	2.5840	4.0513	4.0513	5.0292	5.0292	2.0523	2.0523
O2	6.0695		4.8966	1.4017	3.7377	2.3691	6.8138	0.9383	4.0513	4.0513	2.5840	2.5840	2.0523	2.0523	5.0292	5.0292
C3	1.4017	4.8966		3.8787	1.5159	2.5275	1.9406	5.7136	2.1251	2.1251	2.7707	2.7707	4.1742	4.1742	1.0877	1.0877
C4	4.8966	1.4017	3.8787		2.5275	1.5159	5.7136	1.9406	2.7707	2.7707	2.1251	2.1251	1.0877	1.0877	4.1742	4.1742
C5	2.3691	3.7377	1.5159	2.5275		1.5257	3.2027	4.4492	1.0856	1.0856	2.1579	2.1579	2.7650	2.7650	2.1457	2.1457
C6	3.7377	2.3691	2.5275	1.5159	1.5257		4.4492	3.2027	2.1579	2.1579	1.0856	1.0856	2.1457	2.1457	2.7650	2.7650
H7	0.9383	6.8138	1.9406	5.7136	3.2027	4.4492		7.6011	3.4539	3.4539	4.6508	4.6508	5.8840	5.8840	2.3135	2.3135
H8	6.8138	0.9383	5.7136	1.9406	4.4492	3.2027	7.6011		4.6508	4.6508	3.4539	3.4539	2.3135	2.3135	5.8840	5.8840
H9	2.5840	4.0513	2.1251	2.7707	1.0856	2.1579	3.4539	4.6508		1.7429	2.5109	3.0565	3.1039	2.5639	3.0303	2.4743
H10	2.5840	4.0513	2.1251	2.7707	1.0856	2.1579	3.4539	4.6508	1.7429		3.0565	2.5109	2.5639	3.1039	2.4743	3.0303
H11	4.0513	2.5840	2.7707	2.1251	2.1579	1.0856	4.6508	3.4539	2.5109	3.0565		1.7429	3.0303	2.4743	3.1039	2.5639
H12	4.0513	2.5840	2.7707	2.1251	2.1579	1.0856	4.6508	3.4539	3.0565	2.5109	1.7429		2.4743	3.0303	2.5639	3.1039
H13	5.0292	2.0523	4.1742	1.0877	2.7650	2.1457	5.8840	2.3135	3.1039	2.5639	3.0303	2.4743		1.7560	4.3689	4.7085
H14	5.0292	2.0523	4.1742	1.0877	2.7650	2.1457	5.8840	2.3135	2.5639	3.1039	2.4743	3.0303	1.7560		4.7085	4.3689
H15	2.0523	5.0292	1.0877	4.1742	2.1457	2.7650	2.3135	5.8840	3.0303	2.4743	3.1039	2.5639	4.3689	4.7085		1.7560
H16	2.0523	5.0292	1.0877	4.1742	2.1457	2.7650	2.3135	5.8840	2.4743	3.0303	2.5639	3.1039	4.7085	4.3689	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.528	O1	C3	H15	110.426
O1	C3	H16	110.426	O2	C4	C6	108.528
O2	C4	H13	110.426	O2	C4	H14	110.426
C3	O1	H7	110.489	C3	C5	C6	112.399
C3	C5	H9	108.416	C3	C5	H10	108.416
C4	O2	H8	110.489	C4	C6	C5	112.399
C4	C6	H11	108.416	C4	C6	H12	108.416
C5	C3	H15	109.909	C5	C3	H16	109.909
C5	C6	H11	110.317	C5	C6	H12	110.317
C6	C4	H13	109.909	C6	C4	H14	109.909
C6	C5	H9	110.317	C6	C5	H10	110.317
H9	C5	H10	106.786	H11	C6	H12	106.786
H13	C4	H14	107.642	H15	C3	H16	107.642

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.723
2	O	-0.723
3	C	0.157
4	C	0.157
5	C	-0.118
6	C	-0.118
7	H	0.192
8	H	0.192
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128
13	H	0.118
14	H	0.118
15	H	0.118
16	H	0.118

	x	y	z
x	8.520	1.027	0.000
y	1.027	9.142	0.000
z	0.000	0.000	7.175

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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