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	-213.748138
Energy at 298.15K	-213.760770
Nuclear repulsion energy	193.419424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3485	2.06
2	A	3540	3398	0.13
3	A	3124	3000	38.42
4	A	3122	2998	30.09
5	A	3113	2989	63.87
6	A	3108	2984	11.41
7	A	3076	2953	36.54
8	A	3046	2924	25.26
9	A	3037	2916	22.17
10	A	3032	2911	33.69
11	A	2945	2827	81.50
12	A	1666	1600	43.89
13	A	1516	1456	18.97
14	A	1505	1445	5.05
15	A	1502	1442	3.25
16	A	1493	1433	2.21
17	A	1486	1427	1.59
18	A	1429	1372	14.92
19	A	1412	1355	0.98
20	A	1401	1345	11.08
21	A	1370	1315	1.16
22	A	1341	1288	0.46
23	A	1306	1254	7.59
24	A	1226	1177	0.16
25	A	1194	1147	1.23
26	A	1168	1121	4.58
27	A	1096	1052	22.28
28	A	1088	1045	1.52
29	A	968	930	0.43
30	A	943	905	0.32
31	A	928	891	4.17
32	A	916	880	25.11
33	A	825	792	104.80
34	A	798	767	24.48
35	A	484	465	7.02
36	A	413	397	0.49
37	A	362	347	0.40
38	A	273	262	20.27
39	A	263	253	0.68
40	A	232	223	15.10
41	A	215	207	19.82
42	A	119	114	4.00

Atom	x (Å)	y (Å)	z (Å)
N1	-2.011	-0.026	-0.190
H2	-2.818	-0.598	0.037
H3	-2.142	0.867	0.274
C4	-0.776	-0.675	0.244
H5	-0.665	-0.720	1.344
H6	-0.809	-1.713	-0.108
C7	1.724	-0.799	0.021
H8	1.877	-0.823	1.107
H9	1.657	-1.836	-0.329
H10	2.619	-0.354	-0.428
C11	0.598	1.455	0.110
H12	1.500	1.917	-0.306
H13	-0.254	2.059	-0.218
H14	0.668	1.522	1.204
C15	0.470	-0.002	-0.343
H16	0.349	-0.010	-1.435

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0144	1.0148	1.4618	2.1564	2.0729	3.8205	4.1755	4.0929	4.6480	3.0154	4.0150	2.7273	3.3938	2.4860	2.6690
H2	1.0144		1.6305	2.0543	2.5223	2.3019	4.5466	4.8204	4.6573	5.4621	3.9860	5.0088	3.7013	4.2433	3.3628	3.5418
H3	1.0148	1.6305		2.0604	2.4179	2.9288	4.2177	4.4385	4.7013	4.9650	2.8075	3.8350	2.2868	3.0315	2.8209	3.1461
C4	1.4618	2.0543	2.0604		1.1066	1.0968	2.5128	2.7930	2.7557	3.4752	2.5378	3.4926	2.8217	2.7980	1.5326	2.1281
H5	2.1564	2.5223	2.4179	1.1066		1.7658	2.7322	2.5544	3.0717	3.7491	2.8011	3.7895	3.2143	2.6112	2.1562	3.0427
H6	2.0729	2.3019	2.9288	1.0968	1.7658		2.6962	3.0797	2.4792	3.7015	3.4731	4.3066	3.8145	3.7903	2.1493	2.4502
C7	3.8205	4.5466	4.2177	2.5128	2.7322	2.6962		1.0975	1.0961	1.0954	2.5213	2.7445	3.4846	2.8112	1.5303	2.1523
H8	4.1755	4.8204	4.4385	2.7930	2.5544	3.0797	1.0975		1.7712	1.7682	2.7957	3.1051	3.8213	2.6394	2.1809	3.0752
H9	4.0929	4.6573	4.7013	2.7557	3.0717	2.4792	1.0961	1.7712		1.7695	3.4847	3.7559	4.3404	3.8213	2.1850	2.5037
H10	4.6480	5.4621	4.9650	3.4752	3.7491	3.7015	1.0954	1.7682	1.7695		2.7650	2.5342	3.7581	3.1604	2.1795	2.5067
C11	3.0154	3.9860	2.8075	2.5378	2.8011	3.4731	2.5213	2.7957	3.4847	2.7650		1.0956	1.0951	1.0983	1.5306	2.1436
H12	4.0150	5.0088	3.8350	3.4926	3.7895	4.3066	2.7445	3.1051	3.7559	2.5342	1.0956		1.7625	1.7689	2.1779	2.5122
H13	2.7273	3.7013	2.2868	2.8217	3.2143	3.8145	3.4846	3.8213	4.3404	3.7581	1.0951	1.7625		1.7778	2.1881	2.4756
H14	3.3938	4.2433	3.0315	2.7980	2.6112	3.7903	2.8112	2.6394	3.8213	3.1604	1.0983	1.7689	1.7778		2.1801	3.0680
C15	2.4860	3.3628	2.8209	1.5326	2.1562	2.1493	1.5303	2.1809	2.1850	2.1795	1.5306	2.1779	2.1881	2.1801		1.0989
H16	2.6690	3.5418	3.1461	2.1281	3.0427	2.4502	2.1523	3.0752	2.5037	2.5067	2.1436	2.5122	2.4756	3.0680	1.0989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.471	N1	C4	H6	107.365
N1	C4	C15	112.215	H2	N1	H3	106.930
H2	N1	C4	110.820	H3	N1	C4	111.315
C4	C15	C7	110.248	C4	C15	C11	111.882
C4	C15	H16	106.772	H5	C4	H6	106.524
H5	C4	C15	108.491	H6	C4	C15	108.512
C7	C15	C11	110.913	C7	C15	H16	108.782
H8	C7	H9	107.700	H8	C7	H10	107.483
H8	C7	C15	111.115	H9	C7	H10	107.693
H9	C7	C15	111.531	H10	C7	C15	111.131
C11	C15	H16	108.086	H12	C11	H13	107.127
H12	C11	H14	107.474	H12	C11	C15	110.962
H13	C11	H14	108.296	H13	C11	C15	111.811
H14	C11	C15	110.978

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

using model chemistry: B3PW91/6-31+G**

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	-0.604
2	H	0.290
3	H	0.286
4	C	-0.409
5	H	0.133
6	H	0.145
7	C	-0.635
8	H	0.157
9	H	0.156
10	H	0.159
11	C	-0.647
12	H	0.160
13	H	0.158
14	H	0.156
15	C	0.331
16	H	0.164

	x	y	z	Total
	-0.156	-0.178	1.180	1.204
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>	150.802
(<r²>)^1/2	12.280

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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