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	-233.586008
Energy at 298.15K	-233.597245
Nuclear repulsion energy	193.882811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3834	3675	12.00
2	A	3121	2992	52.68
3	A	3118	2989	21.10
4	A	3111	2982	82.72
5	A	3103	2975	19.68
6	A	3101	2973	26.91
7	A	3047	2921	30.05
8	A	3040	2914	18.55
9	A	3032	2906	29.02
10	A	2981	2858	59.84
11	A	1530	1467	17.02
12	A	1517	1454	7.59
13	A	1510	1447	1.12
14	A	1504	1442	4.43
15	A	1497	1435	1.42
16	A	1434	1374	33.69
17	A	1419	1360	7.51
18	A	1411	1352	17.60
19	A	1398	1340	3.30
20	A	1370	1313	3.01
21	A	1325	1271	0.24
22	A	1253	1201	15.97
23	A	1201	1151	0.51
24	A	1164	1116	2.02
25	A	1125	1079	3.82
26	A	1098	1052	131.64
27	A	972	932	0.15
28	A	955	915	5.43
29	A	926	888	0.71
30	A	900	863	8.25
31	A	826	792	7.06
32	A	491	470	11.32
33	A	415	397	7.82
34	A	370	354	84.44
35	A	329	316	42.51
36	A	256	245	8.86
37	A	242	232	9.73
38	A	217	208	0.78
39	A	121	116	3.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	0.004	-0.353
C2	-0.763	-0.718	0.214
C3	1.725	-0.734	0.040
C4	0.491	1.457	0.102
O5	-1.993	-0.120	-0.142
H6	0.357	-0.011	-1.444
H7	1.703	-1.776	-0.290
H8	2.609	-0.268	-0.399
H9	1.861	-0.736	1.126
H10	-0.380	2.012	-0.252
H11	0.521	1.527	1.195
H12	1.373	1.973	-0.282
H13	-0.807	-1.736	-0.176
H14	-0.664	-0.792	1.308
H15	-2.070	0.711	0.333

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5246	1.5221	1.5225	2.4590	1.0958	2.1756	2.1725	2.1709	2.1768	2.1720	2.1736	2.1569	2.1548	2.7090
C2	1.5246		2.4948	2.5128	1.4126	2.1222	2.7311	3.4569	2.7780	2.7958	2.7658	3.4711	1.0917	1.1009	1.9392
C3	1.5221	2.4948		2.5156	3.7730	2.1448	1.0926	1.0916	1.0940	3.4733	2.8099	2.7490	2.7320	2.7056	4.0714
C4	1.5225	2.5128	2.5156		2.9522	2.1364	3.4745	2.7766	2.7801	1.0924	1.0952	1.0916	3.4582	2.8010	2.6773
O5	2.4590	1.4126	3.7730	2.9522		2.6885	4.0528	4.6112	4.1031	2.6756	3.2893	3.9659	2.0051	2.0782	0.9600
H6	1.0958	2.1222	2.1448	2.1364	2.6885		2.5018	2.4961	3.0647	2.4616	3.0589	2.5140	2.4376	3.0376	3.0933
H7	2.1756	2.7311	1.0926	3.4745	4.0528	2.5018		1.7624	1.7641	4.3234	3.8090	3.7630	2.5134	3.0212	4.5615
H8	2.1725	3.4569	1.0916	2.7766	4.6112	2.4961	1.7624		1.7618	3.7623	3.1808	2.5613	3.7251	3.7286	4.8355
H9	2.1709	2.7780	1.0940	2.7801	4.1031	3.0647	1.7641	1.7618		3.8039	2.6298	3.0909	3.1325	2.5321	4.2623
H10	2.1768	2.7958	3.4733	1.0924	2.6756	2.4616	4.3234	3.7623	3.8039		1.7724	1.7541	3.7738	3.2215	2.2116
H11	2.1720	2.7658	2.8099	1.0952	3.2893	3.0589	3.8090	3.1808	2.6298	1.7724		1.7621	3.7803	2.6067	2.8499
H12	2.1736	3.4711	2.7490	1.0916	3.9659	2.5140	3.7630	2.5613	3.0909	1.7541	1.7621		4.3039	3.7845	3.7181
H13	2.1569	1.0917	2.7320	3.4582	2.0051	2.4376	2.5134	3.7251	3.1325	3.7738	3.7803	4.3039		1.7643	2.8002
H14	2.1548	1.1009	2.7056	2.8010	2.0782	3.0376	3.0212	3.7286	2.5321	3.2215	2.6067	3.7845	1.7643		2.2766
H15	2.7090	1.9392	4.0714	2.6773	0.9600	3.0933	4.5615	4.8355	4.2623	2.2116	2.8499	3.7181	2.8002	2.2766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.632	C1	C2	H13	109.955
C1	C2	H14	109.246	C1	C3	H7	111.571
C1	C3	H8	111.381	C1	C3	H9	111.107
C1	C4	H10	111.643	C1	C4	H11	111.088
C1	C4	H12	111.440	C2	C1	C3	109.941
C2	C1	C4	111.104	C2	C1	H6	107.028
C2	O5	H15	108.118	C3	C1	C4	111.432
C3	C1	H6	108.939	C4	C1	H6	108.257
O5	C2	H13	105.673	O5	C2	H14	110.938
H7	C3	H8	107.581	H7	C3	H9	107.564
H8	C3	H9	107.430	H10	C4	H11	108.226
H10	C4	H12	106.863	H11	C4	H12	107.367
H13	C2	H14	107.154

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)

using model chemistry: B1B95/6-311G*

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	C	-0.266
2	C	-0.197
3	C	-0.640
4	C	-0.674
5	O	-0.550
6	H	0.221
7	H	0.221
8	H	0.224
9	H	0.212
10	H	0.215
11	H	0.213
12	H	0.229
13	H	0.220
14	H	0.187
15	H	0.386

	x	y	z	Total
	1.188	0.762	0.884	1.666
CHELPG
AIM
ESP

	x	y	z
x	7.798	-0.207	-0.021
y	-0.207	7.769	0.035
z	-0.021	0.035	6.777

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H10O (1-Propanol, 2-methyl-)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)