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	-211.184400
Energy at 298.15K	-211.196680
Nuclear repulsion energy	189.668563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3259	17.80
2	A	3481	3106	3.90
3	A	3479	3105	1.62
4	A	3477	3103	6.86
5	A	3475	3101	0.67
6	A	3470	3097	17.57
7	A	3405	3039	5.15
8	A	3375	3012	1.58
9	A	3309	2953	3.00
10	A	3308	2952	2.86
11	A	3267	2916	16.17
12	A	1857	1657	4.33
13	A	1698	1515	6.28
14	A	1695	1513	2.37
15	A	1690	1508	1.30
16	A	1687	1505	0.39
17	A	1671	1492	0.69
18	A	1585	1415	1.07
19	A	1570	1401	0.67
20	A	1553	1386	4.30
21	A	1494	1333	4.57
22	A	1464	1307	2.09
23	A	1406	1255	14.22
24	A	1332	1189	2.18
25	A	1288	1150	8.29
26	A	1273	1136	1.57
27	A	1186	1058	2.30
28	A	1147	1023	3.57
29	A	1055	942	1.74
30	A	1030	919	20.82
31	A	1019	910	6.61
32	A	1001	893	5.14
33	A	931	831	32.16
34	A	853	761	1.93
35	A	480	428	3.22
36	A	424	378	1.05
37	A	366	327	0.24
38	A	273	244	34.82
39	A	262	233	8.97
40	A	228	204	9.13
41	A	216	193	2.56
42	A	87	77	7.26

Atom	x (Å)	y (Å)	z (Å)
N1	-2.071	-0.028	-0.248
H2	-2.851	-0.567	0.233
H3	-2.120	0.908	0.251
C4	-0.795	-0.678	0.271
H5	-0.712	-0.661	1.380
H6	-0.822	-1.738	-0.044
C7	1.751	-0.830	0.011
H8	1.899	-0.861	1.102
H9	1.658	-1.863	-0.356
H10	2.645	-0.378	-0.445
C11	0.634	1.479	0.123
H12	1.544	1.921	-0.309
H13	-0.225	2.087	-0.198
H14	0.713	1.533	1.220
C15	0.478	-0.001	-0.348
H16	0.353	-0.004	-1.447

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0628	1.0620	1.5232	2.2131	2.1277	3.9135	4.2750	4.1573	4.7328	3.1183	4.1076	2.8071	3.5126	2.5504	2.7039
H2	1.0628		1.6458	2.0593	2.4287	2.3594	4.6146	4.8376	4.7284	5.5406	4.0421	5.0793	3.7573	4.2519	3.4256	3.6606
H3	1.0620	1.6458		2.0675	2.3920	2.9628	4.2503	4.4735	4.7250	4.9848	2.8158	3.8432	2.2763	3.0586	2.8168	3.1353
C4	1.5232	2.0593	2.0675		1.1127	1.1063	2.5634	2.8251	2.7953	3.5263	2.5915	3.5447	2.8614	2.8393	1.5686	2.1729
H5	2.2131	2.4287	2.3920	1.1127		1.7891	2.8232	2.6338	3.1748	3.8320	2.8236	3.8231	3.2059	2.6209	2.1996	3.0917
H6	2.1277	2.3594	2.9628	1.1063	1.7891		2.7291	3.0797	2.5025	3.7456	3.5352	4.3660	3.8742	3.8279	2.1908	2.5211
C7	3.9135	4.6146	4.2503	2.5634	2.8232	2.7291		1.1011	1.1007	1.1006	2.5669	2.7772	3.5289	2.8497	1.5612	2.1823
H8	4.2750	4.8376	4.4735	2.8251	2.6338	3.0797	1.1011		1.7854	1.7842	2.8346	3.1400	3.8590	2.6746	2.2051	3.1019
H9	4.1573	4.7284	4.7250	2.7953	3.1748	2.5025	1.1007	1.7854		1.7851	3.5280	3.7863	4.3784	3.8614	2.2049	2.5198
H10	4.7328	5.5406	4.9848	3.5263	3.8320	3.7456	1.1006	1.7842	1.7851		2.7956	2.5529	3.7912	3.1874	2.2021	2.5293
C11	3.1183	4.0421	2.8158	2.5915	2.8236	3.5352	2.5669	2.8346	3.5280	2.7956		1.1006	1.1003	1.1012	1.5607	2.1776
H12	4.1076	5.0793	3.8432	3.5447	3.8231	4.3660	2.7772	3.1400	3.7863	2.5529	1.1006		1.7807	1.7837	2.1987	2.5338
H13	2.8071	3.7573	2.2763	2.8614	3.2059	3.8742	3.5289	3.8590	4.3784	3.7912	1.1003	1.7807		1.7881	2.2076	2.5026
H14	3.5126	4.2519	3.0586	2.8393	2.6209	3.8279	2.8497	2.6746	3.8614	3.1874	1.1012	1.7837	1.7881		2.2058	3.0989
C15	2.5504	3.4256	2.8168	1.5686	2.1996	2.1908	1.5612	2.2051	2.2049	2.2021	1.5607	2.1987	2.2076	2.2058		1.1060
H16	2.7039	3.6606	3.1353	2.1729	3.0917	2.5211	2.1823	3.1019	2.5198	2.5293	2.1776	2.5338	2.5026	3.0989	1.1060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.278	N1	C4	H6	106.965
N1	C4	C15	111.153	H2	N1	H3	101.531
H2	N1	C4	104.146	H3	N1	C4	104.804
C4	C15	C7	109.980	C4	C15	C11	111.822
C4	C15	H16	107.408	H5	C4	H6	107.465
H5	C4	C15	109.058	H6	C4	C15	108.749
C7	C15	C11	110.619	C7	C15	H16	108.608
H8	C7	H9	108.365	H8	C7	H10	108.262
H8	C7	C15	110.658	H9	C7	H10	108.369
H9	C7	C15	110.656	H10	C7	C15	110.450
C11	C15	H16	108.282	H12	C11	H13	108.016
H12	C11	H14	108.217	H12	C11	C15	110.215
H13	C11	H14	108.625	H13	C11	C15	110.936
H14	C11	C15	110.742

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

using model chemistry: B3LYP/STO-3G

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	-0.366
2	H	0.145
3	H	0.145
4	C	-0.068
5	H	0.054
6	H	0.072
7	C	-0.219
8	H	0.069
9	H	0.071
10	H	0.072
11	C	-0.221
12	H	0.073
13	H	0.072
14	H	0.067
15	C	-0.043
16	H	0.076

	x	y	z	Total
	0.118	-0.042	1.561	1.566
CHELPG
AIM
ESP

	x	y	z
x	4.579	0.001	-0.102
y	0.001	4.134	0.033
z	-0.102	0.033	3.295

<r²>	154.200
(<r²>)^1/2	12.418

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

using model chemistry: B3LYP/STO-3G

States and conformations

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