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	-39.081295
Energy at 298.15K	-39.093770
Nuclear repulsion energy	111.714078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3514	1.12
2	A	3482	3394	4.49
3	A	3082	3004	72.71
4	A	3066	2988	76.52
5	A	3062	2984	81.28
6	A	3060	2982	34.90
7	A	3031	2954	5.86
8	A	2984	2908	31.90
9	A	2977	2901	37.83
10	A	2975	2899	58.42
11	A	2860	2787	107.60
12	A	1691	1648	52.60
13	A	1532	1493	9.74
14	A	1520	1482	6.87
15	A	1519	1480	4.13
16	A	1511	1473	5.54
17	A	1497	1459	1.00
18	A	1424	1388	17.19
19	A	1423	1386	2.23
20	A	1406	1371	4.13
21	A	1382	1347	27.17
22	A	1341	1307	4.64
23	A	1297	1264	2.40
24	A	1243	1211	2.43
25	A	1194	1164	4.43
26	A	1162	1133	4.40
27	A	1057	1031	5.38
28	A	1029	1003	7.71
29	A	1003	978	1.29
30	A	989	964	4.20
31	A	929	906	5.45
32	A	820	799	7.01
33	A	771	751	1.79
34	A	648	631	190.63
35	A	473	461	13.44
36	A	446	434	7.25
37	A	366	357	1.19
38	A	258	251	23.95
39	A	248	242	0.13
40	A	218	213	0.92
41	A	196	191	33.01
42	A	96	93	2.33

Atom	x (Å)	y (Å)	z (Å)
N1	0.577	1.397	-0.219
H2	-0.218	1.992	-0.001
H3	1.459	1.866	-0.028
C4	1.805	-0.730	-0.006
H5	1.942	-0.773	-1.094
H6	2.676	-0.219	0.430
H7	1.783	-1.754	0.390
C8	0.493	0.018	0.335
H9	0.380	0.026	1.442
C10	-0.742	-0.718	-0.255
H11	-0.620	-0.769	-1.347
H12	-0.738	-1.751	0.126
C13	-2.102	-0.054	0.089
H14	-2.938	-0.664	-0.280
H15	-2.196	0.938	-0.374
H16	-2.226	0.060	1.176

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0172	1.0179	2.4643	2.7089	2.7273	3.4277	1.4878	2.1622	2.4923	2.7200	3.4288	3.0619	4.0748	2.8148	3.4041
H2	1.0172		1.6827	3.3912	3.6757	3.6679	4.2649	2.1249	2.5113	2.7719	3.0986	3.7815	2.7829	3.8119	2.2722	3.0248
H3	1.0179	1.6827		2.6188	2.8875	2.4574	3.6584	2.1170	2.5909	3.4025	3.6075	4.2357	4.0480	5.0798	3.7874	4.2773
C4	2.4643	3.3912	2.6188		1.0978	1.1002	1.0982	1.5480	2.1665	2.5591	2.7716	2.7437	3.9656	4.7510	4.3497	4.2739
H5	2.7089	3.6757	2.8875	1.0978		1.7801	1.7858	2.1840	3.0833	2.8128	2.5749	3.1030	4.2742	4.9487	4.5352	4.8188
H6	2.7273	3.6679	2.4574	1.1002	1.7801		1.7763	2.1984	2.5211	3.5222	3.7855	3.7551	4.7933	5.6766	5.0719	4.9667
H7	3.4277	4.2649	3.6584	1.0982	1.7858	1.7763		2.1926	2.4978	2.8048	3.1248	2.5352	4.2511	4.8913	4.8641	4.4698
C8	1.4878	2.1249	2.1170	1.5480	2.1840	2.1984	2.1926		1.1120	1.5545	2.1659	2.1659	2.6075	3.5518	2.9289	2.8462
H9	2.1622	2.5113	2.5909	2.1665	3.0833	2.5211	2.4978	1.1120		2.1662	3.0678	2.4777	2.8281	3.8013	3.2813	2.6200
C10	2.4923	2.7719	3.4025	2.5591	2.8128	3.5222	2.8048	1.5545	2.1662		1.0999	1.1015	1.5515	2.1966	2.2063	2.2035
H11	2.7200	3.0986	3.6075	2.7716	2.5749	3.7855	3.1248	2.1659	3.0678	1.0999		1.7743	2.1835	2.5538	2.5184	3.1037
H12	3.4288	3.7815	4.2357	2.7437	3.1030	3.7551	2.5352	2.1659	2.4777	1.1015	1.7743		2.1772	2.4870	3.0991	2.5683
C13	3.0619	2.7829	4.0480	3.9656	4.2742	4.7933	4.2511	2.6075	2.8281	1.5515	2.1835	2.1772		1.0984	1.0988	1.1005
H14	4.0748	3.8119	5.0798	4.7510	4.9487	5.6766	4.8913	3.5518	3.8013	2.1966	2.5538	2.4870	1.0984		1.7677	1.7751
H15	2.8148	2.2722	3.7874	4.3497	4.5352	5.0719	4.8641	2.9289	3.2813	2.2063	2.5184	3.0991	1.0988	1.7677		1.7819
H16	3.4041	3.0248	4.2773	4.2739	4.8188	4.9667	4.4698	2.8462	2.6200	2.2035	3.1037	2.5683	1.1005	1.7751	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.518	N1	C8	H9	111.729
N1	C8	C10	109.998	H2	N1	H3	111.551
H2	N1	C8	114.743	H3	N1	C8	114.000
C4	C8	H9	107.951	C4	C8	C10	111.147
H5	C4	H6	108.167	H5	C4	H7	108.824
H5	C4	C8	110.110	H6	C4	H7	107.797
H6	C4	C8	111.097	H7	C4	C8	110.759
C8	C10	H11	108.148	C8	C10	H12	108.053
C8	C10	C13	114.178	H9	C8	C10	107.498
C10	C13	H14	110.817	C10	C13	H15	111.568
C10	C13	H16	111.244	H11	C10	H12	107.414
H11	C10	C13	109.706	H12	C10	C13	109.119
H14	C13	H15	107.133	H14	C13	H16	107.658
H15	C13	H16	108.237

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

using model chemistry: B3LYP/CEP-121G

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	-0.617
2	H	0.261
3	H	0.259
4	C	-0.518
5	H	0.154
6	H	0.135
7	H	0.137
8	C	0.117
9	H	0.096
10	C	-0.188
11	H	0.128
12	H	0.113
13	C	-0.508
14	H	0.149
15	H	0.142
16	H	0.139

	x	y	z	Total
	0.047	0.261	1.155	1.185
CHELPG
AIM
ESP

	x	y	z
x	9.366	0.005	0.023
y	0.005	8.377	-0.084
z	0.023	-0.084	7.530

<r²>	130.698
(<r²>)^1/2	11.432

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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