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	-174.372590
Energy at 298.15K	-174.382950
HF Energy	-174.372590
Nuclear repulsion energy	130.334598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3363	3297	5.66
2	A'	3061	3001	44.99
3	A'	2985	2927	57.95
4	A'	2976	2917	47.55
5	A'	2959	2901	22.90
6	A'	1675	1643	18.42
7	A'	1511	1481	2.60
8	A'	1495	1466	0.79
9	A'	1482	1453	0.26
10	A'	1407	1379	2.34
11	A'	1388	1361	4.61
12	A'	1317	1291	14.53
13	A'	1135	1113	7.23
14	A'	1068	1047	5.81
15	A'	1019	999	4.17
16	A'	925	907	156.71
17	A'	846	829	47.19
18	A'	440	431	2.79
19	A'	262	257	3.82
20	A"	3454	3387	3.22
21	A"	3055	2995	74.98
22	A"	3023	2964	47.47
23	A"	2990	2931	5.89
24	A"	1502	1473	6.04
25	A"	1388	1360	0.55
26	A"	1317	1292	0.58
27	A"	1235	1211	0.02
28	A"	1033	1012	0.05
29	A"	855	839	1.70
30	A"	739	725	2.55
31	A"	315	308	49.90
32	A"	225	221	4.25
33	A"	125	123	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.433	1.302	0.000
C2	0.000	0.752	0.000
C3	0.053	-0.787	0.000
N4	1.394	-1.393	0.000
H5	-1.445	2.402	0.000
H6	-1.987	0.960	0.888
H7	-1.987	0.960	-0.888
H8	0.545	1.128	0.883
H9	0.545	1.128	-0.883
H10	-0.487	-1.171	0.882
H11	-0.487	-1.171	-0.882
H12	1.910	-1.042	-0.812
H13	1.910	-1.042	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5351	2.5643	3.9063	1.0998	1.1011	1.1011	2.1738	2.1738	2.7909	2.7909	4.1633	4.1633
C2	1.5351		1.5403	2.5584	2.1931	2.1865	2.1865	1.1044	1.1044	2.1707	2.1707	2.7435	2.7435
C3	2.5643	1.5403		1.4716	3.5236	2.8295	2.8295	2.1662	2.1662	1.1028	1.1028	2.0429	2.0429
N4	3.9063	2.5584	1.4716		4.7394	4.2145	4.2145	2.8032	2.8032	2.0895	2.0895	1.0244	1.0244
H5	1.0998	2.1931	3.5236	4.7394		1.7780	1.7780	2.5226	2.5226	3.8026	3.8026	4.8760	4.8760
H6	1.1011	2.1865	2.8295	4.2145	1.7780		1.7759	2.5382	3.0953	2.6063	3.1504	4.7000	4.3823
H7	1.1011	2.1865	2.8295	4.2145	1.7780	1.7759		3.0953	2.5382	3.1504	2.6063	4.3823	4.7000
H8	2.1738	1.1044	2.1662	2.8032	2.5226	2.5382	3.0953		1.7670	2.5202	3.0769	3.0737	2.5645
H9	2.1738	1.1044	2.1662	2.8032	2.5226	3.0953	2.5382	1.7670		3.0769	2.5202	2.5645	3.0737
H10	2.7909	2.1707	1.1028	2.0895	3.8026	2.6063	3.1504	2.5202	3.0769		1.7635	2.9382	2.4017
H11	2.7909	2.1707	1.1028	2.0895	3.8026	3.1504	2.6063	3.0769	2.5202	1.7635		2.4017	2.9382
H12	4.1633	2.7435	2.0429	1.0244	4.8760	4.7000	4.3823	3.0737	2.5645	2.9382	2.4017		1.6245
H13	4.1633	2.7435	2.0429	1.0244	4.8760	4.3823	4.7000	2.5645	3.0737	2.4017	2.9382	1.6245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.043	C1	C2	H8	109.793
C1	C2	H9	109.793	C2	C1	H5	111.592
C2	C1	H6	111.050	C2	C1	H7	111.050
C2	C3	N4	116.325	C2	C3	H10	109.288
C2	C3	H11	109.288	C3	C2	H8	108.864
C3	C2	H9	108.864	C3	N4	H12	108.866
C3	N4	H13	108.866	N4	C3	H10	107.671
N4	C3	H11	107.671	H5	C1	H6	107.742
H5	C1	H7	107.742	H6	C1	H7	107.481
H8	C2	H9	106.250	H10	C3	H11	106.114
H12	N4	H13	105.278

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)

using model chemistry: B97D3/6-31G*

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	-0.457
2	C	-0.268
3	C	-0.152
4	N	-0.693
5	H	0.149
6	H	0.148
7	H	0.148
8	H	0.130
9	H	0.130
10	H	0.144
11	H	0.144
12	H	0.289
13	H	0.289

	x	y	z	Total
	0.194	1.483	0.000	1.496
CHELPG
AIM
ESP

	x	y	z
x	6.595	0.608	0.000
y	0.608	6.040	0.000
z	0.000	0.000	5.772

<r²>	113.667
(<r²>)^1/2	10.661

All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)