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	-174.374674
Energy at 298.15K	-174.385020
HF Energy	-174.374674
Nuclear repulsion energy	134.113486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3289	9.67
2	A'	3045	3020	66.10
3	A'	3024	2999	58.43
4	A'	2967	2943	3.27
5	A'	2831	2808	94.78
6	A'	1652	1638	23.36
7	A'	1503	1491	3.57
8	A'	1488	1476	3.41
9	A'	1406	1394	6.88
10	A'	1351	1340	23.94
11	A'	1181	1171	5.29
12	A'	1130	1121	16.92
13	A'	980	972	13.01
14	A'	857	850	108.14
15	A'	791	785	5.57
16	A'	464	460	10.79
17	A'	354	351	0.13
18	A'	255	253	0.18
19	A"	3399	3371	6.33
20	A"	3039	3014	0.21
21	A"	3021	2997	20.19
22	A"	2962	2938	50.55
23	A"	1483	1471	0.01
24	A"	1479	1467	0.30
25	A"	1393	1381	11.64
26	A"	1374	1362	2.93
27	A"	1251	1241	0.11
28	A"	1013	1005	1.88
29	A"	944	937	0.06
30	A"	916	908	0.20
31	A"	394	390	6.42
32	A"	295	293	38.75
33	A"	209	208	4.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.219	0.000
N2	-0.918	1.072	0.000
H3	1.236	0.814	0.000
C4	0.293	-0.649	1.276
C5	0.293	-0.649	-1.276
H6	-0.922	1.685	-0.823
H7	-0.922	1.685	0.823
H8	-0.610	-1.280	1.309
H9	-0.610	-1.280	-1.309
H10	1.182	-1.302	1.311
H11	1.182	-1.302	-1.311
H12	0.304	-0.023	2.186
H13	0.304	-0.023	-2.186

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4815	1.1150	1.5435	1.5435	2.0746	2.0746	2.1858	2.1858	2.1952	2.1952	2.1994	2.1994
N2	1.4815		2.1696	2.4614	2.4614	1.0259	1.0259	2.7095	2.7095	3.4293	3.4293	2.7331	2.7331
H3	1.1150	2.1696		2.1583	2.1583	2.4690	2.4690	3.0836	3.0836	2.4890	2.4890	2.5198	2.5198
C4	1.5435	2.4614	2.1583		2.5524	3.3663	2.6705	1.1026	2.8106	1.1027	2.8119	1.1044	3.5183
C5	1.5435	2.4614	2.1583	2.5524		2.6705	3.3663	2.8106	1.1026	2.8119	1.1027	3.5183	1.1044
H6	2.0746	1.0259	2.4690	3.3663	2.6705		1.6456	3.6652	3.0207	4.2305	3.6856	3.6706	2.5057
H7	2.0746	1.0259	2.4690	2.6705	3.3663	1.6456		3.0207	3.6652	3.6856	4.2305	2.5057	3.6706
H8	2.1858	2.7095	3.0836	1.1026	2.8106	3.6652	3.0207		2.6186	1.7922	3.1743	1.7842	3.8252
H9	2.1858	2.7095	3.0836	2.8106	1.1026	3.0207	3.6652	2.6186		3.1743	1.7922	3.8252	1.7842
H10	2.1952	3.4293	2.4890	1.1027	2.8119	4.2305	3.6856	1.7922	3.1743		2.6213	1.7809	3.8252
H11	2.1952	3.4293	2.4890	2.8119	1.1027	3.6856	4.2305	3.1743	1.7922	2.6213		3.8252	1.7809
H12	2.1994	2.7331	2.5198	1.1044	3.5183	3.6706	2.5057	1.7842	3.8252	1.7809	3.8252		4.3720
H13	2.1994	2.7331	2.5198	3.5183	1.1044	2.5057	3.6706	3.8252	1.7842	3.8252	1.7809	4.3720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.342	C1	N2	H7	110.342
C1	C4	H8	110.282	C1	C4	H10	111.013
C1	C4	H12	111.239	C1	C5	H9	110.282
C1	C5	H11	111.013	C1	C5	H13	111.239
N2	C1	H3	112.595	N2	C1	C4	108.900
N2	C1	C5	108.900	H3	C1	C4	107.462
H3	C1	C5	107.462	C4	C1	C5	111.546
H6	N2	H7	106.648	H8	C4	H10	108.722
H8	C4	H12	107.887	H9	C5	H11	108.722
H9	C5	H13	107.887	H10	C4	H12	107.585
H11	C5	H13	107.585

All results from a given calculation for CH₃CH(NH₂)CH₃ (2-Propanamine)

using model chemistry: BLYP/6-31G*

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	0.066
2	N	-0.665
3	H	0.085
4	C	-0.395
5	C	-0.395
6	H	0.270
7	H	0.270
8	H	0.141
9	H	0.141
10	H	0.124
11	H	0.124
12	H	0.118
13	H	0.118

	x	y	z	Total
	0.986	0.900	0.000	1.335
CHELPG
AIM
ESP

	x	y	z
x	5.755	-0.541	0.000
y	-0.541	6.210	0.000
z	0.000	0.000	6.600

<r²>	94.880
(<r²>)^1/2	9.741

All results from a given calculation for CH3CH(NH2)CH3 (2-Propanamine)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CH₃CH(NH₂)CH₃ (2-Propanamine)