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	-308.817433
Energy at 298.15K	-308.828913
HF Energy	-308.817433
Nuclear repulsion energy	254.710866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3779	3730	20.41
2	A	3763	3714	13.11
3	A	3051	3011	39.37
4	A	3033	2993	40.37
5	A	3027	2987	27.11
6	A	2983	2944	32.85
7	A	2980	2941	14.33
8	A	2966	2928	24.49
9	A	2910	2872	83.21
10	A	2892	2855	34.47
11	A	1494	1475	2.63
12	A	1469	1450	4.29
13	A	1465	1446	5.45
14	A	1451	1432	2.06
15	A	1416	1397	8.75
16	A	1391	1373	16.06
17	A	1376	1358	10.89
18	A	1344	1326	5.95
19	A	1299	1282	19.46
20	A	1296	1279	2.18
21	A	1264	1248	28.27
22	A	1223	1207	44.68
23	A	1190	1175	3.53
24	A	1123	1109	5.18
25	A	1094	1079	56.98
26	A	1056	1042	2.35
27	A	1014	1001	96.50
28	A	988	975	23.60
29	A	962	950	13.68
30	A	918	907	12.34
31	A	831	820	21.89
32	A	782	772	8.09
33	A	493	487	17.17
34	A	472	466	6.12
35	A	389	384	4.92
36	A	333	328	4.54
37	A	273	270	107.11
38	A	239	236	75.80
39	A	236	233	17.14
40	A	178	175	3.22
41	A	109	108	6.40
42	A	84	83	6.91

Atom	x (Å)	y (Å)	z (Å)
O1	1.190	1.336	-0.264
H2	2.056	1.675	-0.009
O3	-2.690	-0.347	-0.166
H4	-3.439	0.240	-0.015
C5	2.197	-0.887	-0.035
H6	2.253	-1.022	-1.120
H7	3.148	-0.465	0.311
H8	2.079	-1.869	0.434
C9	1.030	0.031	0.327
H10	0.987	0.140	1.425
C11	-0.306	-0.521	-0.161
H12	-0.439	-1.530	0.247
H13	-0.281	-0.611	-1.254
C14	-1.496	0.333	0.251
H15	-1.494	0.471	1.345
H16	-1.427	1.324	-0.216

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9644	4.2302	4.7630	2.4502	2.7240	2.7215	3.3981	1.4412	2.0788	2.3867	3.3359	2.6336	2.9127	3.2462	2.6179
H2	0.9644		5.1610	5.6788	2.5655	2.9232	2.4237	3.5718	1.9668	2.3565	3.2287	4.0699	3.4986	3.8057	3.9853	3.5071
O3	4.2302	5.1610		0.9634	4.9181	5.0796	5.8588	5.0413	3.7715	4.0356	2.3905	2.5760	2.6563	1.4358	2.0930	2.0949
H4	4.7630	5.6788	0.9634		5.7470	5.9340	6.6326	5.9238	4.4868	4.6550	3.2274	3.4928	3.4970	1.9630	2.3842	2.2934
C5	2.4502	2.5655	4.9181	5.7470		1.0948	1.0967	1.0954	1.5275	2.1560	2.5322	2.7281	2.7752	3.8995	4.1676	4.2491
H6	2.7240	2.9232	5.0796	5.9340	1.0948		1.7770	1.7791	2.1672	3.0706	2.7782	3.0624	2.5711	4.2157	4.7271	4.4574
H7	2.7215	2.4237	5.8588	6.6326	1.0967	1.7770		1.7696	2.1754	2.5057	3.4866	3.7429	3.7724	4.7128	4.8473	4.9412
H8	3.3981	3.5718	5.0413	5.9238	1.0954	1.7791	1.7696		2.1726	2.4917	2.8029	2.5474	3.1624	4.2026	4.3667	4.7866
C9	1.4412	1.9668	3.7715	4.4868	1.5275	2.1672	2.1754	2.1726		1.1042	1.5257	2.1452	2.1519	2.5453	2.7571	2.8297
H10	2.0788	2.3565	4.0356	4.6550	2.1560	3.0706	2.5057	2.4917	1.1042		2.1503	2.4920	3.0574	2.7533	2.5042	3.1501
C11	2.3867	3.2287	2.3905	3.2274	2.5322	2.7782	3.4866	2.8029	1.5257	2.1503		1.0966	1.0966	1.5220	2.1599	2.1602
H12	3.3359	4.0699	2.5760	3.4928	2.7281	3.0624	3.7429	2.5474	2.1452	2.4920	1.0966		1.7670	2.1422	2.5144	3.0557
H13	2.6336	3.4986	2.6563	3.4970	2.7752	2.5711	3.7724	3.1624	2.1519	3.0574	1.0966	1.7670		2.1521	3.0652	2.4774
C14	2.9127	3.8057	1.4358	1.9630	3.8995	4.2157	4.7128	4.2026	2.5453	2.7533	1.5220	2.1422	2.1521		1.1028	1.0972
H15	3.2462	3.9853	2.0930	2.3842	4.1676	4.7271	4.8473	4.3667	2.7571	2.5042	2.1599	2.5144	3.0652	1.1028		1.7797
H16	2.6179	3.5071	2.0949	2.2934	4.2491	4.4574	4.9412	4.7866	2.8297	3.1501	2.1602	3.0557	2.4774	1.0972	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.009	O1	C9	H10	108.743
O1	C9	C11	107.663	H2	O1	C9	108.458
O3	C14	C11	108.147	O3	C14	H15	110.328
O3	C14	H16	110.830	H4	O3	C14	108.623
C5	C9	H10	108.691	C5	C9	C11	112.185
H6	C5	H7	108.286	H6	C5	H8	108.686
H6	C5	C9	110.171	H7	C5	H8	107.660
H7	C5	C9	111.026	H8	C5	C9	110.919
C9	C11	H12	108.760	C9	C11	H13	109.205
C9	C11	C14	113.776	H10	C9	C11	108.465
C11	C14	H15	109.759	C11	C14	H16	110.048
H12	C11	H13	107.230	H12	C11	C14	108.322
H13	C11	C14	109.340	H15	C14	H16	107.731

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

using model chemistry: B97D3/6-311+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	-0.609
2	H	0.208
3	O	-0.595
4	H	0.204
5	C	-0.422
6	H	0.134
7	H	0.109
8	H	0.127
9	C	0.322
10	H	0.108
11	C	-0.052
12	H	0.120
13	H	0.133
14	C	-0.012
15	H	0.102
16	H	0.122

	x	y	z	Total
	1.225	0.620	1.371	1.940
CHELPG
AIM
ESP

	x	y	z
x	11.112	-0.180	0.020
y	-0.180	9.172	0.095
z	0.020	0.095	8.417

<r²>	226.343
(<r²>)^1/2	15.045

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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