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	-213.769149
Energy at 298.15K	-213.781796
Nuclear repulsion energy	194.025681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3464	0.61
2	A	3548	3387	0.37
3	A	3139	2997	33.76
4	A	3136	2994	25.46
5	A	3128	2986	57.40
6	A	3123	2981	8.67
7	A	3080	2941	34.38
8	A	3057	2919	21.01
9	A	3050	2912	15.38
10	A	3046	2908	26.39
11	A	2954	2820	68.18
12	A	1665	1590	29.18
13	A	1518	1449	13.54
14	A	1507	1439	3.07
15	A	1503	1435	1.79
16	A	1493	1426	1.68
17	A	1487	1420	0.84
18	A	1437	1372	9.15
19	A	1413	1349	1.77
20	A	1401	1337	8.44
21	A	1375	1313	0.87
22	A	1350	1289	0.15
23	A	1313	1254	6.63
24	A	1236	1180	0.27
25	A	1203	1149	1.84
26	A	1178	1125	4.17
27	A	1109	1059	14.63
28	A	1097	1047	1.70
29	A	973	929	0.40
30	A	951	908	3.09
31	A	931	889	35.23
32	A	924	883	10.02
33	A	852	813	85.00
34	A	810	773	3.38
35	A	484	462	6.30
36	A	409	391	0.54
37	A	358	342	0.35
38	A	276	263	17.54
39	A	263	251	1.68
40	A	231	221	10.62
41	A	214	204	20.01
42	A	114	109	3.78

Atom	x (Å)	y (Å)	z (Å)
N1	-2.002	-0.026	-0.193
H2	-2.798	-0.596	0.066
H3	-2.118	0.849	0.304
C4	-0.771	-0.681	0.236
H5	-0.657	-0.740	1.334
H6	-0.803	-1.714	-0.126
C7	1.723	-0.789	0.024
H8	1.868	-0.812	1.110
H9	1.663	-1.824	-0.324
H10	2.617	-0.339	-0.417
C11	0.584	1.452	0.110
H12	1.483	1.921	-0.300
H13	-0.272	2.046	-0.222
H14	0.646	1.519	1.202
C15	0.469	-0.002	-0.344
H16	0.354	-0.009	-1.435

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0123	1.0126	1.4583	2.1561	2.0718	3.8087	4.1584	4.0844	4.6348	2.9934	3.9930	2.6994	3.3680	2.4759	2.6631
H2	1.0123		1.6141	2.0357	2.4927	2.2956	4.5256	4.7866	4.6435	5.4424	3.9533	4.9789	3.6662	4.1979	3.3460	3.5396
H3	1.0126	1.6141		2.0388	2.3915	2.9126	4.1849	4.3926	4.6726	4.9344	2.7747	3.8049	2.2620	2.9823	2.7992	3.1410
C4	1.4583	2.0357	2.0388		1.1051	1.0956	2.5058	2.7836	2.7472	3.4673	2.5297	3.4835	2.8095	2.7891	1.5286	2.1233
H5	2.1561	2.4927	2.3915	1.1051		1.7610	2.7167	2.5359	3.0502	3.7338	2.8002	3.7849	3.2139	2.6109	2.1512	3.0363
H6	2.0718	2.2956	2.9126	1.0956	1.7610		2.6942	3.0784	2.4760	3.6969	3.4641	4.2970	3.7985	3.7833	2.1443	2.4408
C7	3.8087	4.5256	4.1849	2.5058	2.7167	2.6942		1.0955	1.0940	1.0934	2.5153	2.7395	3.4753	2.8057	1.5258	2.1478
H8	4.1584	4.7866	4.3926	2.7836	2.5359	3.0784	1.0955		1.7674	1.7650	2.7883	3.0988	3.8105	2.6330	2.1744	3.0682
H9	4.0844	4.6435	4.6726	2.7472	3.0502	2.4760	1.0940	1.7674		1.7673	3.4765	3.7494	4.3282	3.8128	2.1790	2.4989
H10	4.6348	5.4424	4.9344	3.4673	3.7338	3.6969	1.0934	1.7650	1.7673		2.7604	2.5314	3.7514	3.1555	2.1752	2.5034
C11	2.9934	3.9533	2.7747	2.5297	2.8002	3.4641	2.5153	2.7883	3.4765	2.7604		1.0936	1.0930	1.0962	1.5267	2.1378
H12	3.9930	4.9789	3.8049	3.4835	3.7849	4.2970	2.7395	3.0988	3.7494	2.5314	1.0936		1.7608	1.7656	2.1734	2.5068
H13	2.6994	3.6662	2.2620	2.8095	3.2139	3.7985	3.4753	3.8105	4.3282	3.7514	1.0930	1.7608		1.7742	2.1809	2.4665
H14	3.3680	4.1979	2.9823	2.7891	2.6109	3.7833	2.8057	2.6330	3.8128	3.1555	1.0962	1.7656	1.7742		2.1753	3.0610
C15	2.4759	3.3460	2.7992	1.5286	2.1512	2.1443	1.5258	2.1744	2.1790	2.1752	1.5267	2.1734	2.1809	2.1753		1.0967
H16	2.6631	3.5396	3.1410	2.1233	3.0363	2.4408	2.1478	3.0682	2.4989	2.5034	2.1378	2.5068	2.4665	3.0610	1.0967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.804	N1	C4	H6	107.582
N1	C4	C15	111.953	H2	N1	H3	105.715
H2	N1	C4	109.638	H3	N1	C4	109.885
C4	C15	C7	110.245	C4	C15	C11	111.777
C4	C15	H16	106.797	H5	C4	H6	106.297
H5	C4	C15	108.460	H6	C4	C15	108.471
C7	C15	C11	110.975	C7	C15	H16	108.864
H8	C7	H9	107.648	H8	C7	H10	107.478
H8	C7	C15	111.026	H9	C7	H10	107.793
H9	C7	C15	111.486	H10	C7	C15	111.225
C11	C15	H16	108.027	H12	C11	H13	107.273
H12	C11	H14	107.468	H12	C11	C15	111.007
H13	C11	H14	108.272	H13	C11	C15	111.639
H14	C11	C15	111.000

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.574
2	H	0.249
3	H	0.249
4	C	-0.175
5	H	0.099
6	H	0.126
7	C	-0.456
8	H	0.136
9	H	0.137
10	H	0.139
11	C	-0.458
12	H	0.140
13	H	0.143
14	H	0.132
15	C	-0.002
16	H	0.117

	x	y	z	Total
	-0.222	-0.146	1.075	1.107
CHELPG
AIM
ESP

	x	y	z
x	8.567	-0.020	-0.019
y	-0.020	7.866	0.015
z	-0.019	0.015	6.782

<r²>	149.170
(<r²>)^1/2	12.214

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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