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	-213.745255
Energy at 298.15K	-213.757817
HF Energy	-213.745255
Nuclear repulsion energy	193.049187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3516	3466	0.01
2	A	3434	3385	1.85
3	A	3049	3005	46.93
4	A	3046	3002	38.71
5	A	3039	2995	78.74
6	A	3032	2989	13.20
7	A	3001	2958	38.58
8	A	2977	2934	34.70
9	A	2970	2927	15.59
10	A	2966	2923	31.07
11	A	2863	2822	86.08
12	A	1636	1612	31.97
13	A	1492	1471	15.31
14	A	1480	1459	3.97
15	A	1477	1456	1.57
16	A	1469	1448	1.72
17	A	1462	1441	1.45
18	A	1406	1386	12.75
19	A	1384	1364	0.53
20	A	1373	1353	6.70
21	A	1349	1329	2.43
22	A	1320	1301	0.15
23	A	1286	1268	6.83
24	A	1207	1190	0.31
25	A	1169	1152	2.00
26	A	1148	1132	4.29
27	A	1065	1050	1.62
28	A	1046	1031	15.88
29	A	951	937	0.17
30	A	920	907	3.09
31	A	916	902	9.52
32	A	902	889	14.35
33	A	820	808	109.01
34	A	780	769	6.71
35	A	476	469	7.09
36	A	410	404	0.54
37	A	362	357	0.29
38	A	269	265	13.72
39	A	260	256	7.83
40	A	230	227	13.94
41	A	211	208	17.89
42	A	109	108	4.07

Atom	x (Å)	y (Å)	z (Å)
N1	-2.020	-0.029	-0.197
H2	-2.821	-0.589	0.082
H3	-2.128	0.873	0.260
C4	-0.775	-0.678	0.245
H5	-0.660	-0.715	1.346
H6	-0.805	-1.718	-0.104
C7	1.728	-0.800	0.020
H8	1.876	-0.821	1.108
H9	1.659	-1.837	-0.330
H10	2.623	-0.352	-0.428
C11	0.598	1.457	0.112
H12	1.508	1.916	-0.291
H13	-0.250	2.065	-0.224
H14	0.652	1.517	1.208
C15	0.471	-0.001	-0.346
H16	0.352	-0.010	-1.438

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0167	1.0169	1.4713	2.1679	2.0822	3.8321	4.1841	4.1013	4.6592	3.0257	4.0294	2.7414	3.3917	2.4949	2.6770
H2	1.0167		1.6277	2.0547	2.5069	2.3184	4.5546	4.8137	4.6694	5.4729	3.9844	5.0155	3.7074	4.2151	3.3712	3.5662
H3	1.0169	1.6277		2.0579	2.4199	2.9317	4.2096	4.4294	4.6939	4.9536	2.7910	3.8221	2.2758	3.0070	2.8075	3.1324
C4	1.4713	2.0547	2.0579		1.1082	1.0976	2.5159	2.7918	2.7566	3.4787	2.5415	3.4966	2.8311	2.7896	1.5354	2.1327
H5	2.1679	2.5069	2.4199	1.1082		1.7696	2.7327	2.5493	3.0735	3.7489	2.7968	3.7819	3.2187	2.5927	2.1563	3.0455
H6	2.0822	2.3184	2.9317	1.0976	1.7696		2.6973	3.0764	2.4776	3.7041	3.4780	4.3118	3.8248	3.7831	2.1524	2.4568
C7	3.8321	4.5546	4.2096	2.5159	2.7327	2.6973		1.0983	1.0969	1.0962	2.5258	2.7425	3.4893	2.8170	1.5337	2.1552
H8	4.1841	4.8137	4.4294	2.7918	2.5493	3.0764	1.0983		1.7739	1.7711	2.7958	3.0961	3.8239	2.6407	2.1820	3.0768
H9	4.1013	4.6694	4.6939	2.7566	3.0735	2.4776	1.0969	1.7739		1.7729	3.4892	3.7564	4.3449	3.8247	2.1871	2.5055
H10	4.6592	5.4729	4.9536	3.4787	3.7489	3.7041	1.0962	1.7711	1.7729		2.7687	2.5309	3.7593	3.1705	2.1819	2.5089
C11	3.0257	3.9844	2.7910	2.5415	2.7968	3.4780	2.5258	2.7958	3.4892	2.7687		1.0964	1.0957	1.0991	1.5339	2.1488
H12	4.0294	5.0155	3.8221	3.4966	3.7819	4.3118	2.7425	3.0961	3.7564	2.5309	1.0964		1.7654	1.7720	2.1806	2.5222
H13	2.7414	3.7074	2.2758	2.8311	3.2187	3.8248	3.4893	3.8239	4.3449	3.7593	1.0957	1.7654		1.7796	2.1911	2.4776
H14	3.3917	4.2151	3.0070	2.7896	2.5927	3.7831	2.8170	2.6407	3.8247	3.1705	1.0991	1.7720	1.7796		2.1801	3.0703
C15	2.4949	3.3712	2.8075	1.5354	2.1563	2.1524	1.5337	2.1820	2.1871	2.1819	1.5339	2.1806	2.1911	2.1801		1.0993
H16	2.6770	3.5662	3.1324	2.1327	3.0455	2.4568	2.1552	3.0768	2.5055	2.5089	2.1488	2.5222	2.4776	3.0703	1.0993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.624	N1	C4	H6	107.400
N1	C4	C15	112.132	H2	N1	H3	106.335
H2	N1	C4	110.000	H3	N1	C4	110.258
C4	C15	C7	110.119	C4	C15	C11	111.797
C4	C15	H16	106.925	H5	C4	H6	106.690
H5	C4	C15	108.225	H6	C4	C15	108.522
C7	C15	C11	110.851	C7	C15	H16	108.759
H8	C7	H9	107.820	H8	C7	H10	107.623
H8	C7	C15	110.914	H9	C7	H10	107.882
H9	C7	C15	111.404	H10	C7	C15	111.036
C11	C15	H16	108.247	H12	C11	H13	107.292
H12	C11	H14	107.636	H12	C11	C15	110.907
H13	C11	H14	108.354	H13	C11	C15	111.786
H14	C11	C15	110.699

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

using model chemistry: B97D3/TZVP

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	-0.403
2	H	0.193
3	H	0.190
4	C	-0.199
5	H	0.083
6	H	0.102
7	C	-0.343
8	H	0.097
9	H	0.110
10	H	0.113
11	C	-0.385
12	H	0.113
13	H	0.118
14	H	0.097
15	C	0.012
16	H	0.100

	x	y	z	Total
	-0.188	-0.134	1.132	1.155
CHELPG
AIM
ESP

	x	y	z
x	9.737	-0.067	0.026
y	-0.067	8.949	-0.051
z	0.026	-0.051	7.922

<r²>	151.305
(<r²>)^1/2	12.301

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

using model chemistry: B97D3/TZVP

States and conformations

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