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	-213.766897
Energy at 298.15K	-213.779562
Nuclear repulsion energy	193.748798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3589	3455	0.27
2	A	3512	3381	2.41
3	A	3108	2992	40.96
4	A	3104	2988	45.64
5	A	3097	2981	78.54
6	A	3090	2975	12.54
7	A	3062	2948	37.48
8	A	3035	2922	26.16
9	A	3028	2915	19.36
10	A	3022	2909	32.34
11	A	2930	2820	82.99
12	A	1716	1652	42.44
13	A	1531	1474	19.96
14	A	1518	1461	6.02
15	A	1512	1456	1.61
16	A	1506	1449	1.93
17	A	1498	1442	1.58
18	A	1439	1386	10.55
19	A	1420	1367	2.00
20	A	1408	1355	12.29
21	A	1381	1329	1.10
22	A	1355	1304	0.43
23	A	1315	1266	4.66
24	A	1241	1194	0.53
25	A	1202	1157	2.33
26	A	1176	1132	4.99
27	A	1100	1059	3.76
28	A	1096	1055	13.84
29	A	972	936	0.30
30	A	945	910	2.01
31	A	934	899	40.92
32	A	929	894	19.68
33	A	856	824	91.50
34	A	804	774	4.82
35	A	484	466	7.46
36	A	414	399	0.63
37	A	362	348	0.59
38	A	281	271	17.97
39	A	264	254	3.07
40	A	233	225	11.15
41	A	213	205	28.73
42	A	117	112	4.24

Atom	x (Å)	y (Å)	z (Å)
N1	-2.004	-0.022	-0.187
H2	-2.801	-0.613	0.025
H3	-2.139	0.832	0.343
C4	-0.771	-0.685	0.233
H5	-0.659	-0.757	1.331
H6	-0.805	-1.714	-0.141
C7	1.729	-0.786	0.027
H8	1.880	-0.806	1.113
H9	1.673	-1.824	-0.317
H10	2.622	-0.339	-0.419
C11	0.580	1.454	0.106
H12	1.480	1.927	-0.300
H13	-0.274	2.046	-0.234
H14	0.637	1.529	1.200
C15	0.472	-0.002	-0.343
H16	0.357	-0.012	-1.435

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0139	1.0141	1.4618	2.1571	2.0744	3.8165	4.1703	4.0967	4.6434	2.9909	3.9938	2.6967	3.3622	2.4812	2.6708
H2	1.0139		1.6213	2.0420	2.5130	2.2854	4.5326	4.8093	4.6467	5.4479	3.9636	4.9878	3.6769	4.2174	3.3492	3.5300
H3	1.0141	1.6213		2.0454	2.3854	2.9148	4.2040	4.4072	4.6919	4.9617	2.7990	3.8345	2.2981	2.9870	2.8249	3.1781
C4	1.4618	2.0420	2.0454		1.1059	1.0958	2.5097	2.7954	2.7512	3.4720	2.5325	3.4879	2.8139	2.7957	1.5300	2.1223
H5	2.1571	2.5130	2.3854	1.1059		1.7619	2.7199	2.5483	3.0474	3.7414	2.8143	3.7988	3.2324	2.6308	2.1561	3.0386
H6	2.0744	2.2854	2.9148	1.0958	1.7619		2.7031	3.0991	2.4857	3.7026	3.4661	4.3008	3.7980	3.7939	2.1449	2.4327
C7	3.8165	4.5326	4.2040	2.5097	2.7199	2.7031		1.0962	1.0949	1.0942	2.5186	2.7439	3.4785	2.8157	1.5272	2.1494
H8	4.1703	4.8093	4.4072	2.7954	2.5483	3.0991	1.0962		1.7675	1.7648	2.7944	3.1020	3.8191	2.6469	2.1794	3.0727
H9	4.0967	4.6467	4.6919	2.7512	3.0474	2.4857	1.0949	1.7675		1.7655	3.4810	3.7558	4.3327	3.8233	2.1824	2.5030
H10	4.6434	5.4479	4.9617	3.4720	3.7414	3.7026	1.0942	1.7648	1.7655		2.7680	2.5407	3.7568	3.1707	2.1782	2.5045
C11	2.9909	3.9636	2.7990	2.5325	2.8143	3.4661	2.5186	2.7944	3.4810	2.7680		1.0943	1.0936	1.0972	1.5275	2.1388
H12	3.9938	4.9878	3.8345	3.4879	3.7988	4.3008	2.7439	3.1020	3.7558	2.5407	1.0943		1.7592	1.7653	2.1766	2.5116
H13	2.6967	3.6769	2.2981	2.8139	3.2324	3.7980	3.4785	3.8191	4.3327	3.7568	1.0936	1.7592		1.7750	2.1821	2.4649
H14	3.3622	4.2174	2.9870	2.7957	2.6308	3.7939	2.8157	2.6469	3.8233	3.1707	1.0972	1.7653	1.7750		2.1799	3.0650
C15	2.4812	3.3492	2.8249	1.5300	2.1561	2.1449	1.5272	2.1794	2.1824	2.1782	1.5275	2.1766	2.1821	2.1799		1.0978
H16	2.6708	3.5300	3.1781	2.1223	3.0386	2.4327	2.1494	3.0727	2.5030	2.5045	2.1388	2.5116	2.4649	3.0650	1.0978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.575	N1	C4	H6	107.540
N1	C4	C15	112.035	H2	N1	H3	106.163
H2	N1	C4	109.818	H3	N1	C4	110.086
C4	C15	C7	110.352	C4	C15	C11	111.843
C4	C15	H16	106.574	H5	C4	H6	106.307
H5	C4	C15	108.700	H6	C4	C15	108.407
C7	C15	C11	111.072	C7	C15	H16	108.830
H8	C7	H9	107.542	H8	C7	H10	107.361
H8	C7	C15	111.288	H9	C7	H10	107.507
H9	C7	C15	111.608	H10	C7	C15	111.318
C11	C15	H16	107.995	H12	C11	H13	107.035
H12	C11	H14	107.327	H12	C11	C15	111.155
H13	C11	H14	108.230	H13	C11	C15	111.638
H14	C11	C15	111.248

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

using model chemistry: B3PW91/6-311G*

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	-0.765
2	H	0.323
3	H	0.323
4	C	-0.274
5	H	0.187
6	H	0.216
7	C	-0.644
8	H	0.211
9	H	0.219
10	H	0.222
11	C	-0.664
12	H	0.224
13	H	0.228
14	H	0.209
15	C	-0.233
16	H	0.219

	x	y	z	Total
	-0.323	-0.252	1.193	1.261
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	150.035
(<r²>)^1/2	12.249

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

using model chemistry: B3PW91/6-311G*

States and conformations

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