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	-232.307890
Energy at 298.15K	-232.319168
Nuclear repulsion energy	191.962849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3538	3401	1.69
2	A	3128	3006	40.70
3	A	3124	3002	14.12
4	A	3121	3000	57.78
5	A	3112	2991	20.41
6	A	3108	2987	9.49
7	A	3072	2952	5.54
8	A	3045	2927	16.30
9	A	3040	2922	23.32
10	A	2983	2867	50.11
11	A	1577	1516	19.34
12	A	1563	1503	8.23
13	A	1555	1495	5.49
14	A	1551	1491	1.97
15	A	1542	1482	0.87
16	A	1460	1404	12.80
17	A	1437	1381	18.78
18	A	1413	1358	6.81
19	A	1408	1353	2.43
20	A	1396	1342	17.00
21	A	1347	1295	0.23
22	A	1278	1229	13.57
23	A	1218	1170	4.34
24	A	1169	1124	5.77
25	A	1123	1080	4.36
26	A	1036	995	77.88
27	A	993	954	3.07
28	A	964	926	10.78
29	A	949	912	10.67
30	A	916	881	14.05
31	A	820	788	9.22
32	A	480	461	5.65
33	A	425	408	5.39
34	A	376	361	40.96
35	A	325	312	52.07
36	A	260	250	4.32
37	A	240	231	62.69
38	A	232	223	0.54
39	A	114	110	8.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.461	0.004	-0.366
C2	-0.753	-0.732	0.225
C3	1.750	-0.726	0.040
C4	0.483	1.466	0.106
O5	-2.022	-0.126	-0.148
H6	0.356	-0.012	-1.459
H7	1.739	-1.768	-0.305
H8	2.629	-0.232	-0.391
H9	1.859	-0.725	1.133
H10	-0.432	1.983	-0.208
H11	0.566	1.514	1.201
H12	1.336	2.004	-0.325
H13	-0.792	-1.752	-0.172
H14	-0.627	-0.797	1.320
H15	-2.105	0.718	0.365

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5369	1.5362	1.5371	2.4955	1.0983	2.1853	2.1815	2.1761	2.1768	2.1786	2.1839	2.1655	2.1604	2.7614
C2	1.5369		2.5094	2.5247	1.4553	2.1409	2.7496	3.4734	2.7654	2.7675	2.7809	3.4857	1.0949	1.1044	1.9875
C3	1.5362	2.5094		2.5327	3.8241	2.1681	1.0974	1.0964	1.0984	3.4870	2.7866	2.7851	2.7498	2.7010	4.1290
C4	1.5371	2.5247	2.5327		2.9793	2.1567	3.4934	2.7813	2.7843	1.0968	1.0992	1.0962	3.4728	2.7981	2.7065
O5	2.4955	1.4553	3.8241	2.9793		2.7180	4.1067	4.6587	4.1311	2.6414	3.3472	3.9804	2.0387	2.1332	0.9909
H6	1.0983	2.1409	2.1681	2.1567	2.7180		2.5155	2.5214	3.0804	2.4832	3.0737	2.5123	2.4502	3.0509	3.1490
H7	2.1853	2.7496	1.0974	3.4934	4.1067	2.5155		1.7771	1.7798	4.3346	3.7960	3.7932	2.5349	3.0301	4.6260
H8	2.1815	3.4734	1.0964	2.7813	4.6587	2.5214	1.7771		1.7767	3.7829	3.1365	2.5839	3.7503	3.7215	4.8870
H9	2.1761	2.7654	1.0984	2.7843	4.1311	3.0804	1.7798	1.7767		3.7924	2.5867	3.1382	3.1286	2.4949	4.2881
H10	2.1768	2.7675	3.4870	1.0968	2.6414	2.4832	4.3346	3.7829	3.7924		1.7888	1.7722	3.7519	3.1776	2.1737
H11	2.1786	2.7809	2.7866	1.0992	3.3472	3.0737	3.7960	3.1365	2.5867	1.7888		1.7781	3.7935	2.6029	2.9091
H12	2.1839	3.4857	2.7851	1.0962	3.9804	2.5123	3.7932	2.5839	3.1382	1.7722	1.7781		4.3197	3.7953	3.7374
H13	2.1655	1.0949	2.7498	3.4728	2.0387	2.4502	2.5349	3.7503	3.1286	3.7519	3.7935	4.3197		1.7790	2.8477
H14	2.1604	1.1044	2.7010	2.7981	2.1332	3.0509	3.0301	3.7215	2.4949	3.1776	2.6029	3.7953	1.7790		2.3214
H15	2.7614	1.9875	4.1290	2.7065	0.9909	3.1490	4.6260	4.8870	4.2881	2.1737	2.9091	3.7374	2.8477	2.3214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.000	C1	C2	H13	109.595
C1	C2	H14	108.654	C1	C3	H7	111.058
C1	C3	H8	110.815	C1	C3	H9	110.270
C1	C4	H10	110.356	C1	C4	H11	110.357
C1	C4	H12	110.955	C2	C1	C3	109.490
C2	C1	C4	110.435	C2	C1	H6	107.502
C2	O5	H15	107.149	C3	C1	C4	110.998
C3	C1	H6	109.647	C4	C1	H6	108.696
O5	C2	H13	105.275	O5	C2	H14	112.171
H7	C3	H8	108.202	H7	C3	H9	108.299
H8	C3	H9	108.098	H10	C4	H11	109.096
H10	C4	H12	107.822	H11	C4	H12	108.179
H13	C2	H14	107.978

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

using model chemistry: B3PW91/3-21G

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	C	-0.321
2	C	-0.145
3	C	-0.598
4	C	-0.603
5	O	-0.561
6	H	0.230
7	H	0.209
8	H	0.214
9	H	0.204
10	H	0.199
11	H	0.200
12	H	0.217
13	H	0.226
14	H	0.181
15	H	0.348

	x	y	z	Total
	1.255	0.751	1.040	1.795
CHELPG
AIM
ESP

	x	y	z
x	6.858	-0.263	0.011
y	-0.263	6.814	0.130
z	0.011	0.130	5.894

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/3-21G

States and conformations

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