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	-213.092853
Energy at 298.15K	-213.105674
HF Energy	-212.357497
Nuclear repulsion energy	194.040841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3462	0.39
2	A	3550	3374	0.65
3	A	3167	3010	24.65
4	A	3157	3000	36.97
5	A	3150	2993	58.15
6	A	3145	2988	11.56
7	A	3114	2959	33.05
8	A	3087	2933	13.32
9	A	3063	2911	21.95
10	A	3060	2908	25.43
11	A	2995	2846	64.40
12	A	1745	1658	44.58
13	A	1559	1481	20.91
14	A	1542	1465	5.64
15	A	1539	1463	2.11
16	A	1532	1456	2.40
17	A	1523	1447	1.73
18	A	1461	1388	10.88
19	A	1444	1373	2.49
20	A	1433	1362	14.20
21	A	1402	1332	0.63
22	A	1378	1309	0.47
23	A	1338	1272	3.27
24	A	1263	1201	0.26
25	A	1226	1165	2.00
26	A	1198	1139	6.49
27	A	1122	1066	2.80
28	A	1113	1058	12.40
29	A	991	942	0.32
30	A	969	920	1.52
31	A	960	912	97.55
32	A	945	898	1.96
33	A	886	842	53.52
34	A	822	781	2.45
35	A	494	469	6.70
36	A	426	405	0.54
37	A	370	352	1.13
38	A	302	287	13.46
39	A	266	253	5.49
40	A	239	227	12.96
41	A	217	206	31.40
42	A	136	129	2.48

Atom	x (Å)	y (Å)	z (Å)
N1	-1.991	-0.027	-0.180
H2	-2.784	-0.618	0.046
H3	-2.102	0.819	0.367
C4	-0.756	-0.705	0.221
H5	-0.631	-0.790	1.315
H6	-0.788	-1.725	-0.177
C7	1.738	-0.760	0.036
H8	1.868	-0.770	1.124
H9	1.702	-1.798	-0.309
H10	2.624	-0.291	-0.401
C11	0.544	1.451	0.106
H12	1.446	1.935	-0.279
H13	-0.314	2.028	-0.250
H14	0.574	1.512	1.200
C15	0.471	-0.003	-0.353
H16	0.363	-0.016	-1.444

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0136	1.0135	1.4652	2.1603	2.0809	3.8069	4.1408	4.0978	4.6286	2.9491	3.9595	2.6537	3.2950	2.4683	2.6726
H2	1.0136		1.6225	2.0373	2.5048	2.2928	4.5237	4.7771	4.6515	5.4361	3.9192	4.9512	3.6315	4.1406	3.3358	3.5333
H3	1.0135	1.6225		2.0385	2.3770	2.9143	4.1651	4.3427	4.6662	4.9153	2.7332	3.7752	2.2451	2.8874	2.7949	3.1709
C4	1.4652	2.0373	2.0385		1.1044	1.0954	2.5010	2.7752	2.7413	3.4614	2.5202	3.4738	2.8076	2.7643	1.5251	2.1212
H5	2.1603	2.5048	2.3770	1.1044		1.7680	2.6924	2.5063	3.0159	3.7133	2.8044	3.7790	3.2384	2.6006	2.1482	3.0335
H6	2.0809	2.2928	2.9143	1.0954	1.7680		2.7122	3.1074	2.4943	3.7078	3.4558	4.2892	3.7829	3.7722	2.1403	2.4189
C7	3.8069	4.5237	4.1651	2.5010	2.6924	2.7122		1.0954	1.0941	1.0936	2.5142	2.7295	3.4730	2.8059	1.5268	2.1532
H8	4.1408	4.7771	4.3427	2.7752	2.5063	3.1074	1.0954		1.7706	1.7678	2.7793	3.0770	3.8046	2.6248	2.1729	3.0707
H9	4.0978	4.6515	4.6662	2.7413	3.0159	2.4943	1.0941	1.7706		1.7688	3.4742	3.7421	4.3242	3.8085	2.1773	2.5014
H10	4.6286	5.4361	4.9153	3.4614	3.7133	3.7078	1.0936	1.7678	1.7688		2.7607	2.5223	3.7458	3.1653	2.1735	2.5058
C11	2.9491	3.9192	2.7332	2.5202	2.8044	3.4558	2.5142	2.7793	3.4742	2.7607		1.0936	1.0929	1.0963	1.5265	2.1426
H12	3.9595	4.9512	3.7752	3.4738	3.7790	4.2892	2.7295	3.0770	3.7421	2.5223	1.0936		1.7621	1.7688	2.1708	2.5176
H13	2.6537	3.6315	2.2451	2.8076	3.2384	3.7829	3.4730	3.8046	4.3242	3.7458	1.0929	1.7621		1.7771	2.1787	2.4616
H14	3.2950	4.1406	2.8874	2.7643	2.6006	3.7722	2.8059	2.6248	3.8085	3.1653	1.0963	1.7688	1.7771		2.1719	3.0618
C15	2.4683	3.3358	2.7949	1.5251	2.1482	2.1403	1.5268	2.1729	2.1773	2.1735	1.5265	2.1708	2.1787	2.1719		1.0971
H16	2.6726	3.5333	3.1709	2.1212	3.0335	2.4189	2.1532	3.0707	2.5014	2.5058	2.1426	2.5176	2.4616	3.0618	1.0971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.687	N1	C4	H6	107.833
N1	C4	C15	111.244	H2	N1	H3	106.331
H2	N1	C4	109.187	H3	N1	C4	109.293
C4	C15	C7	110.070	C4	C15	C11	111.354
C4	C15	H16	106.851	H5	C4	H6	106.964
H5	C4	C15	108.503	H6	C4	C15	108.403
C7	C15	C11	110.860	C7	C15	H16	109.194
H8	C7	H9	107.933	H8	C7	H10	107.721
H8	C7	C15	110.854	H9	C7	H10	107.900
H9	C7	C15	111.278	H10	C7	C15	111.005
C11	C15	H16	108.393	H12	C11	H13	107.391
H12	C11	H14	107.742	H12	C11	C15	110.807
H13	C11	H14	108.537	H13	C11	C15	111.482
H14	C11	C15	110.736

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

using model chemistry: MP2/6-311G*

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

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

using model chemistry: MP2/6-311G*

States and conformations

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