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	-212.718961
Energy at 298.15K	-212.731434
HF Energy	-212.254241
Nuclear repulsion energy	190.286572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3645	3519	0.70
2	A	3521	3399	0.38
3	A	3119	3011	44.51
4	A	3112	3004	72.90
5	A	3106	2998	79.53
6	A	3099	2991	13.71
7	A	3076	2969	35.80
8	A	3055	2949	9.09
9	A	3005	2901	28.89
10	A	3004	2899	43.40
11	A	2948	2846	79.65
12	A	1716	1657	40.42
13	A	1554	1500	19.34
14	A	1543	1490	6.40
15	A	1536	1482	2.13
16	A	1534	1481	2.36
17	A	1525	1472	1.05
18	A	1461	1410	15.57
19	A	1439	1389	10.69
20	A	1434	1385	2.85
21	A	1402	1353	1.96
22	A	1359	1312	0.14
23	A	1334	1288	6.63
24	A	1251	1207	0.29
25	A	1221	1179	2.53
26	A	1181	1140	8.16
27	A	1090	1052	8.29
28	A	1076	1039	17.95
29	A	988	954	0.43
30	A	949	916	1.15
31	A	944	911	1.22
32	A	915	883	8.16
33	A	795	768	11.29
34	A	716	691	204.49
35	A	478	461	7.67
36	A	417	402	0.96
37	A	359	346	0.24
38	A	264	255	1.67
39	A	249	241	12.69
40	A	209	202	14.84
41	A	183	177	38.00
42	A	115	111	3.60

Atom	x (Å)	y (Å)	z (Å)
N1	-2.045	-0.028	-0.168
H2	-2.865	-0.636	-0.131
H3	-2.222	0.858	0.311
C4	-0.773	-0.703	0.256
H5	-0.654	-0.751	1.365
H6	-0.818	-1.743	-0.119
C7	1.771	-0.795	0.022
H8	1.926	-0.791	1.119
H9	1.704	-1.847	-0.315
H10	2.660	-0.339	-0.451
C11	0.586	1.484	0.107
H12	1.501	1.953	-0.300
H13	-0.280	2.071	-0.247
H14	0.632	1.545	1.213
C15	0.480	-0.003	-0.354
H16	0.348	-0.020	-1.454

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0220	1.0223	1.5007	2.1920	2.1086	3.8966	4.2430	4.1692	4.7237	3.0463	4.0633	2.7439	3.3981	2.5311	2.7163
H2	1.0220		1.6855	2.1289	2.6720	2.3272	4.6416	4.9540	4.7307	5.5429	4.0571	5.0787	3.7455	4.3355	3.4114	3.5291
H3	1.0223	1.6855		2.1297	2.4808	2.9858	4.3308	4.5357	4.8080	5.0838	2.8833	3.9277	2.3568	3.0708	2.9119	3.2385
C4	1.5007	2.1289	2.1297		1.1160	1.1063	2.5564	2.8348	2.7876	3.5242	2.5784	3.5396	2.8622	2.8182	1.5589	2.1556
H5	2.1920	2.6720	2.4808	1.1160		1.7920	2.7725	2.5922	3.0957	3.8018	2.8481	3.8370	3.2717	2.6361	2.1907	3.0796
H6	2.1086	2.3272	2.9858	1.1063	1.7920		2.7606	3.1569	2.5318	3.7655	3.5257	4.3662	3.8538	3.8322	2.1825	2.4714
C7	3.8966	4.6416	4.3308	2.5564	2.7725	2.7606		1.1076	1.1066	1.1058	2.5702	2.7796	3.5349	2.8623	1.5610	2.1920
H8	4.2430	4.9540	4.5357	2.8348	2.5922	3.1569	1.1076		1.7941	1.7911	2.8275	3.1178	3.8634	2.6724	2.2097	3.1152
H9	4.1692	4.7307	4.8080	2.7876	3.0957	2.5318	1.1066	1.7941		1.7909	3.5388	3.8051	4.3926	3.8718	2.2136	2.5444
H10	4.7237	5.5429	5.0838	3.5242	3.8018	3.7655	1.1058	1.7911	1.7909		2.8177	2.5728	3.8075	3.2302	2.2087	2.5408
C11	3.0463	4.0571	2.8833	2.5784	2.8481	3.5257	2.5702	2.8275	3.5388	2.8177		1.1059	1.1046	1.1085	1.5608	2.1813
H12	4.0633	5.0787	3.9277	3.5396	3.8370	4.3662	2.7796	3.1178	3.8051	2.5728	1.1059		1.7854	1.7914	2.2073	2.5604
H13	2.7439	3.7455	2.3568	2.8622	3.2717	3.8538	3.5349	3.8634	4.3926	3.8075	1.1046	1.7854		1.8004	2.2120	2.4954
H14	3.3981	4.3355	3.0708	2.8182	2.6361	3.8322	2.8623	2.6724	3.8718	3.2302	1.1085	1.7914	1.8004		2.2087	3.1060
C15	2.5311	3.4114	2.9119	1.5589	2.1907	2.1825	1.5610	2.2097	2.2136	2.2087	1.5608	2.2073	2.2120	2.2087		1.1079
H16	2.7163	3.5291	3.2385	2.1556	3.0796	2.4714	2.1920	3.1152	2.5444	2.5408	2.1813	2.5604	2.4954	3.1060	1.1079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	112.975	N1	C4	H6	106.987
N1	C4	C15	111.624	H2	N1	H3	111.071
H2	N1	C4	113.760	H3	N1	C4	113.811
C4	C15	C7	110.050	C4	C15	C11	111.481
C4	C15	H16	106.642	H5	C4	H6	107.483
H5	C4	C15	108.838	H6	C4	C15	108.761
C7	C15	C11	110.834	C7	C15	H16	109.257
H8	C7	H9	108.245	H8	C7	H10	108.045
H8	C7	C15	110.651	H9	C7	H10	108.092
H9	C7	C15	111.019	H10	C7	C15	110.680
C11	C15	H16	108.451	H12	C11	H13	107.741
H12	C11	H14	107.996	H12	C11	C15	110.571
H13	C11	H14	108.884	H13	C11	C15	111.017
H14	C11	C15	110.531

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)

using model chemistry: MP2/SDD

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

All results from a given calculation for C(NH2)H2C(CH3)HCH3 (1-Propanamine, 2-methyl-)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)