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	-287.815433
Energy at 298.15K	-287.825717
Nuclear repulsion energy	247.900703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3613	37.61
2	A	3623	3472	34.78
3	A	3158	3027	24.07
4	A	3153	3022	7.31
5	A	3142	3011	36.13
6	A	3140	3009	17.37
7	A	3062	2934	18.21
8	A	3058	2931	31.19
9	A	3054	2927	33.22
10	A	1784	1710	307.57
11	A	1618	1551	125.70
12	A	1497	1435	20.73
13	A	1481	1419	10.46
14	A	1469	1408	0.99
15	A	1465	1404	2.05
16	A	1422	1363	69.82
17	A	1397	1339	4.98
18	A	1381	1323	5.99
19	A	1325	1269	1.98
20	A	1280	1227	82.36
21	A	1194	1145	3.58
22	A	1138	1091	0.44
23	A	1128	1081	5.68
24	A	1057	1013	6.51
25	A	978	937	0.38
26	A	933	894	2.73
27	A	926	887	1.70
28	A	777	744	3.08
29	A	767	735	2.94
30	A	614	589	6.54
31	A	597	572	12.04
32	A	475	455	3.10
33	A	327	313	0.89
34	A	287	275	5.39
35	A	240	230	24.29
36	A	234	225	6.72
37	A	214	205	116.98
38	A	202	194	31.34
39	A	15	14	6.88

Atom	x (Å)	y (Å)	z (Å)
C1	-1.401	-1.178	-0.341
H2	-0.929	-1.978	-0.924
H3	-1.451	-1.502	0.704
H4	-2.422	-1.038	-0.716
C5	-1.302	1.261	0.320
H6	-0.752	2.205	0.225
H7	-1.367	1.009	1.385
C8	-0.615	0.128	-0.445
H9	-0.537	0.415	-1.505
N10	1.814	0.251	-0.715
H11	2.758	0.152	-0.377
H12	1.660	0.589	-1.649
C13	0.786	-0.072	0.119
O14	0.981	-0.484	1.251
H15	-2.318	1.418	-0.064

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0971	1.0960	1.0972	2.5286	3.4907	2.7864	1.5276	2.1527	3.5375	4.3661	3.7682	2.4935	2.9479	2.7669
H2	1.0971		1.7751	1.7771	3.4902	4.3422	3.8016	2.1833	2.4933	3.5410	4.2931	3.7176	2.7688	3.2581	3.7688
H3	1.0960	1.7751		1.7823	2.7939	3.8033	2.6037	2.1628	3.0641	3.9681	4.6496	4.4259	2.7191	2.6925	3.1420
H4	1.0972	1.7771	1.7823		2.7590	3.7674	3.1173	2.1681	2.5073	4.4280	5.3261	4.4927	3.4534	3.9699	2.5429
C5	2.5286	3.4902	2.7939	2.7590		1.0972	1.0962	1.5300	2.1521	3.4354	4.2669	3.6201	2.4860	3.0212	1.0972
H6	3.4907	4.3422	3.8033	3.7674	1.0972		1.7764	2.1865	2.4985	3.3592	4.1111	3.4555	2.7500	3.3601	1.7765
H7	2.7864	3.8016	2.6037	3.1173	1.0962	1.7764		2.1657	3.0648	3.8865	4.5675	4.3066	2.7223	2.7864	1.7809
C8	1.5276	2.1833	2.1628	2.1681	1.5300	2.1865	2.1657		1.1007	2.4467	3.3737	2.6149	1.5234	2.4079	2.1700
H9	2.1527	2.4933	3.0641	2.5073	2.1521	2.4985	3.0648	1.1007		2.4854	3.4926	2.2088	2.1502	3.2722	2.5005
N10	3.5375	3.5410	3.9681	4.4280	3.4354	3.3592	3.8865	2.4467	2.4854		1.0078	1.0050	1.3620	2.2582	4.3424
H11	4.3661	4.2931	4.6496	5.3261	4.2669	4.1111	4.5675	3.3737	3.4926	1.0078		1.7361	2.0455	2.4928	5.2412
H12	3.7682	3.7176	4.4259	4.4927	3.6201	3.4555	4.3066	2.6149	2.2088	1.0050	1.7361		2.0796	3.1660	4.3616
C13	2.4935	2.7688	2.7191	3.4534	2.4860	2.7500	2.7223	1.5234	2.1502	1.3620	2.0455	2.0796		1.2208	3.4482
O14	2.9479	3.2581	2.6925	3.9699	3.0212	3.3601	2.7864	2.4079	3.2722	2.2582	2.4928	3.1660	1.2208		4.0291
H15	2.7669	3.7688	3.1420	2.5429	1.0972	1.7765	1.7809	2.1700	2.5005	4.3424	5.2412	4.3616	3.4482	4.0291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.586	C1	C8	H9	108.899
C1	C8	C13	109.626	H2	C1	H3	108.084
H2	C1	H4	108.169	H2	C1	C8	111.524
H3	C1	H4	108.715	H3	C1	C8	109.959
H4	C1	C8	110.308	C5	C8	H9	108.688
C5	C8	C13	109.013	H6	C5	H7	108.168
H6	C5	C8	111.602	H6	C5	H15	108.109
H7	C5	C8	110.011	H7	C5	H15	108.571
C8	C5	H15	110.293	C8	C13	N10	115.872
C8	C13	O14	122.287	H9	C8	C13	108.987
N10	C13	O14	121.838	H11	N10	H12	119.197
H11	N10	C13	118.582	H12	N10	C13	122.219

All results from a given calculation for C₄H₉NO (Propanamide, 2-methyl-)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.787
2	H	-0.125
3	H	-0.039
4	H	-0.122
5	C	0.803
6	H	-0.130
7	H	-0.027
8	C	-0.676
9	H	-0.389
10	N	-0.012
11	H	-0.068
12	H	-0.044
13	C	0.795
14	O	-0.623
15	H	-0.130

	x	y	z	Total
	0.079	1.318	-3.466	3.709
CHELPG
AIM
ESP

	x	y	z
x	10.254	0.132	-0.345
y	0.132	8.683	-0.297
z	-0.345	-0.297	9.074

<r²>	172.778
(<r²>)^1/2	13.145

All results from a given calculation for C4H9NO (Propanamide, 2-methyl-)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉NO (Propanamide, 2-methyl-)