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	-213.790848
Energy at 298.15K	-213.803556
Nuclear repulsion energy	194.579537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3607	3443	0.57
2	A	3530	3369	3.12
3	A	3138	2995	44.74
4	A	3126	2984	45.55
5	A	3119	2977	59.68
6	A	3118	2976	27.35
7	A	3089	2948	8.14
8	A	3052	2913	39.67
9	A	3048	2909	27.47
10	A	3047	2908	27.27
11	A	2936	2802	82.82
12	A	1723	1645	53.13
13	A	1533	1463	11.10
14	A	1521	1451	4.80
15	A	1518	1449	6.76
16	A	1510	1442	5.47
17	A	1490	1422	1.50
18	A	1441	1376	6.35
19	A	1422	1357	12.06
20	A	1419	1355	10.03
21	A	1399	1335	10.35
22	A	1346	1285	1.40
23	A	1317	1257	1.38
24	A	1275	1217	0.40
25	A	1210	1155	1.84
26	A	1176	1123	13.43
27	A	1084	1035	1.34
28	A	1046	998	2.82
29	A	1028	981	6.30
30	A	991	946	3.52
31	A	959	915	13.72
32	A	887	846	119.04
33	A	824	786	4.45
34	A	776	741	1.34
35	A	481	459	7.47
36	A	457	436	6.50
37	A	375	358	0.80
38	A	299	286	37.07
39	A	257	245	1.23
40	A	233	222	3.66
41	A	219	209	18.57
42	A	105	100	2.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.556	1.373	-0.235
H2	-0.219	1.932	0.102
H3	1.398	1.834	0.088
C4	1.772	-0.710	-0.013
H5	1.911	-0.740	-1.096
H6	2.643	-0.213	0.423
H7	1.754	-1.735	0.365
C8	0.487	0.026	0.330
H9	0.385	0.041	1.430
C10	-0.728	-0.706	-0.234
H11	-0.605	-0.785	-1.320
H12	-0.728	-1.728	0.161
C13	-2.061	-0.042	0.084
H14	-2.898	-0.652	-0.263
H15	-2.154	0.930	-0.405
H16	-2.190	0.106	1.160

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0125	1.0131	2.4222	2.6541	2.7032	3.3842	1.4621	2.1391	2.4437	2.6793	3.3793	2.9919	4.0037	2.7513	3.3301
H2	1.0125		1.6202	3.3098	3.6208	3.5911	4.1717	2.0449	2.3884	2.7077	3.0899	3.6954	2.7002	3.7399	2.2375	2.8879
H3	1.0131	1.6202		2.5731	2.8792	2.4192	3.5968	2.0392	2.4585	3.3284	3.5845	4.1488	3.9354	4.9761	3.6988	4.1245
C4	2.4222	3.3098	2.5731		1.0926	1.0941	1.0922	1.5200	2.1378	2.5098	2.7132	2.7045	3.8917	4.6771	4.2732	4.2113
H5	2.6541	3.6208	2.8792	1.0926		1.7672	1.7744	2.1560	3.0531	2.7764	2.5259	3.0850	4.2017	4.8815	4.4491	4.7562
H6	2.7032	3.5911	2.4192	1.0941	1.7672		1.7635	2.1721	2.4859	3.4705	3.7303	3.7053	4.7198	5.6013	5.0013	4.8994
H7	3.3842	4.1717	3.5968	1.0922	1.7744	1.7635		2.1695	2.4822	2.7528	3.0503	2.4901	4.1829	4.8178	4.7928	4.4239
C8	1.4621	2.0449	2.0392	1.5200	2.1560	2.1721	2.1695		1.1054	1.5265	2.1374	2.1400	2.5604	3.5026	2.8868	2.8034
H9	2.1391	2.3884	2.4585	2.1378	3.0531	2.4859	2.4822	1.1054		2.1375	3.0370	2.4452	2.7934	3.7587	3.2571	2.5895
C10	2.4437	2.7077	3.3284	2.5098	2.7764	3.4705	2.7528	1.5265	2.1375		1.0951	1.0954	1.5226	2.1709	2.1776	2.1773
H11	2.6793	3.0899	3.5845	2.7132	2.5259	3.7303	3.0503	2.1374	3.0370	1.0951		1.7598	2.1543	2.5286	2.4856	3.0750
H12	3.3793	3.6954	4.1488	2.7045	3.0850	3.7053	2.4901	2.1400	2.4452	1.0954	1.7598		2.1505	2.4595	3.0696	2.5492
C13	2.9919	2.7002	3.9354	3.8917	4.2017	4.7198	4.1829	2.5604	2.7934	1.5226	2.1543	2.1505		1.0921	1.0927	1.0945
H14	4.0037	3.7399	4.9761	4.6771	4.8815	5.6013	4.8178	3.5026	3.7587	2.1709	2.5286	2.4595	1.0921		1.7540	1.7615
H15	2.7513	2.2375	3.6988	4.2732	4.4491	5.0013	4.7928	2.8868	3.2571	2.1776	2.4856	3.0696	1.0927	1.7540		1.7701
H16	3.3301	2.8879	4.1245	4.2113	4.7562	4.8994	4.4239	2.8034	2.5895	2.1773	3.0750	2.5492	1.0945	1.7615	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.613	N1	C8	H9	112.093
N1	C8	C10	109.684	H2	N1	H3	106.226
H2	N1	C8	110.120	H3	N1	C8	109.604
C4	C8	H9	107.983	C4	C8	C10	110.938
H5	C4	H6	107.834	H5	C4	H7	108.615
H5	C4	C8	110.146	H6	C4	H7	107.534
H6	C4	C8	111.339	H7	C4	C8	111.247
C8	C10	H11	108.103	C8	C10	H12	108.284
C8	C10	C13	114.221	H9	C8	C10	107.533
C10	C13	H14	111.188	C10	C13	H15	111.687
C10	C13	H16	111.555	H11	C10	H12	106.909
H11	C10	C13	109.690	H12	C10	C13	109.372
H14	C13	H15	106.795	H14	C13	H16	107.329
H15	C13	H16	108.051

All results from a given calculation for CH₃C(NH₂)HCH₂CH₃ (2-Butanamine)

using model chemistry: mPW1PW91/6-311G*

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	-0.768
2	H	0.329
3	H	0.323
4	C	-0.646
5	H	0.230
6	H	0.213
7	H	0.220
8	C	-0.110
9	H	0.188
10	C	-0.397
11	H	0.222
12	H	0.211
13	C	-0.683
14	H	0.228
15	H	0.224
16	H	0.216

	x	y	z	Total
	0.029	0.219	1.297	1.315
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>	149.938
(<r²>)^1/2	12.245

All results from a given calculation for CH3C(NH2)HCH2CH3 (2-Butanamine)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₃C(NH₂)HCH₂CH₃ (2-Butanamine)