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	-213.575711
Energy at 298.15K	-213.588179
Nuclear repulsion energy	193.008171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3484	3459	0.07
2	A	3407	3384	1.53
3	A	3033	3012	42.08
4	A	3031	3011	20.08
5	A	3022	3001	59.95
6	A	3017	2996	11.48
7	A	2980	2960	33.46
8	A	2958	2938	34.66
9	A	2953	2933	23.25
10	A	2948	2928	11.87
11	A	2847	2828	74.57
12	A	1603	1592	26.09
13	A	1463	1453	15.82
14	A	1453	1443	4.72
15	A	1447	1437	1.13
16	A	1440	1430	1.66
17	A	1434	1424	1.26
18	A	1376	1366	10.18
19	A	1355	1345	0.97
20	A	1343	1334	9.15
21	A	1324	1315	1.46
22	A	1299	1290	0.30
23	A	1262	1253	4.60
24	A	1191	1183	0.42
25	A	1157	1149	1.50
26	A	1133	1125	3.75
27	A	1057	1049	4.64
28	A	1052	1044	11.41
29	A	939	932	0.26
30	A	913	907	3.90
31	A	898	892	10.30
32	A	890	884	22.37
33	A	816	810	89.74
34	A	780	775	4.95
35	A	470	466	6.16
36	A	398	395	0.51
37	A	347	345	0.17
38	A	262	261	11.99
39	A	253	251	0.67
40	A	221	220	4.66
41	A	202	200	28.89
42	A	113	112	3.96

Atom	x (Å)	y (Å)	z (Å)
N1	-2.015	-0.027	-0.197
H2	-2.816	-0.609	0.053
H3	-2.144	0.851	0.310
C4	-0.773	-0.680	0.242
H5	-0.656	-0.729	1.347
H6	-0.803	-1.722	-0.114
C7	1.731	-0.794	0.022
H8	1.878	-0.820	1.113
H9	1.669	-1.834	-0.331
H10	2.629	-0.341	-0.422
C11	0.589	1.457	0.109
H12	1.488	1.931	-0.312
H13	-0.276	2.053	-0.214
H14	0.664	1.523	1.207
C15	0.473	-0.001	-0.344
H16	0.352	-0.010	-1.440

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0211	1.0216	1.4703	2.1727	2.0849	3.8292	4.1827	4.1051	4.6594	3.0126	4.0139	2.7112	3.3979	2.4916	2.6732
H2	1.0211		1.6268	2.0529	2.5203	2.3058	4.5502	4.8162	4.6647	5.4716	3.9830	5.0101	3.6890	4.2404	3.3672	3.5525
H3	1.0216	1.6268		2.0564	2.4050	2.9318	4.2193	4.4284	4.7072	4.9738	2.8071	3.8399	2.2832	3.0233	2.8286	3.1679
C4	1.4703	2.0529	2.0564		1.1115	1.1013	2.5157	2.7933	2.7608	3.4823	2.5381	3.4979	2.8157	2.8016	1.5347	2.1317
H5	2.1727	2.5203	2.4050	1.1115		1.7726	2.7305	2.5461	3.0728	3.7507	2.8039	3.7976	3.2129	2.6140	2.1589	3.0494
H6	2.0849	2.3058	2.9318	1.1013	1.7726		2.7018	3.0834	2.4841	3.7119	3.4778	4.3162	3.8130	3.7983	2.1540	2.4535
C7	3.8292	4.5502	4.2193	2.5157	2.7305	2.7018		1.1015	1.1000	1.0993	2.5258	2.7562	3.4913	2.8131	1.5313	2.1571
H8	4.1827	4.8162	4.4284	2.7933	2.5461	3.0834	1.1015		1.7774	1.7747	2.8026	3.1226	3.8283	2.6407	2.1834	3.0828
H9	4.1051	4.6647	4.7072	2.7608	3.0728	2.4841	1.1000	1.7774		1.7768	3.4919	3.7695	4.3482	3.8274	2.1885	2.5078
H10	4.6594	5.4716	4.9738	3.4823	3.7507	3.7119	1.0993	1.7747	1.7768		2.7709	2.5454	3.7703	3.1612	2.1843	2.5162
C11	3.0126	3.9830	2.8071	2.5381	2.8039	3.4778	2.5258	2.8026	3.4919	2.7709		1.0995	1.0991	1.1024	1.5319	2.1476
H12	4.0139	5.0101	3.8399	3.4979	3.7976	4.3162	2.7562	3.1226	3.7695	2.5454	1.0995		1.7703	1.7756	2.1830	2.5166
H13	2.7112	3.6890	2.2832	2.8157	3.2129	3.8130	3.4913	3.8283	4.3482	3.7703	1.0991	1.7703		1.7845	2.1906	2.4811
H14	3.3979	4.2404	3.0233	2.8016	2.6140	3.7983	2.8131	2.6407	3.8274	3.1612	1.1024	1.7756	1.7845		2.1831	3.0754
C15	2.4916	3.3672	2.8286	1.5347	2.1589	2.1540	1.5313	2.1834	2.1885	2.1843	1.5319	2.1830	2.1906	2.1831		1.1032
H16	2.6732	3.5525	3.1679	2.1317	3.0494	2.4535	2.1571	3.0828	2.5078	2.5162	2.1476	2.5166	2.4811	3.0754	1.1032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.883	N1	C4	H6	107.468
N1	C4	C15	112.005	H2	N1	H3	105.574
H2	N1	C4	109.652	H3	N1	C4	109.917
C4	C15	C7	110.272	C4	C15	C11	111.719
C4	C15	H16	106.684	H5	C4	H6	106.457
H5	C4	C15	108.279	H6	C4	C15	108.483
C7	C15	C11	111.088	C7	C15	H16	108.843
H8	C7	H9	107.673	H8	C7	H10	107.488
H8	C7	C15	111.000	H9	C7	H10	107.787
H9	C7	C15	111.502	H10	C7	C15	111.208
C11	C15	H16	108.071	H12	C11	H13	107.259
H12	C11	H14	107.491	H12	C11	C15	111.050
H13	C11	H14	108.302	H13	C11	C15	111.674
H14	C11	C15	110.884

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

using model chemistry: PBEPBE/cc-pVTZ

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	N	-0.290
2	H	0.118
3	H	0.121
4	C	-0.080
5	H	0.051
6	H	0.076
7	C	-0.287
8	H	0.080
9	H	0.087
10	H	0.090
11	C	-0.289
12	H	0.089
13	H	0.088
14	H	0.080
15	C	0.001
16	H	0.065

	x	y	z	Total
	-0.258	-0.175	1.009	1.056
CHELPG
AIM
ESP

	x	y	z
x	10.049	-0.060	-0.031
y	-0.060	9.206	-0.042
z	-0.031	-0.042	8.016

<r²>	151.243
(<r²>)^1/2	12.298

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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