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	-213.715618
Energy at 298.15K	-213.728102
Nuclear repulsion energy	192.041868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3427	3419	4.27
2	A	3357	3349	9.73
3	A	3022	3015	54.76
4	A	3010	3002	54.29
5	A	3004	2996	67.70
6	A	3002	2995	29.41
7	A	2973	2965	10.57
8	A	2950	2943	35.23
9	A	2946	2939	48.22
10	A	2941	2933	19.96
11	A	2818	2811	88.87
12	A	1669	1665	41.84
13	A	1493	1489	9.06
14	A	1483	1479	5.36
15	A	1480	1476	4.04
16	A	1473	1469	4.77
17	A	1453	1449	1.05
18	A	1383	1380	13.56
19	A	1382	1379	1.52
20	A	1377	1373	1.60
21	A	1349	1346	13.27
22	A	1310	1306	3.93
23	A	1278	1275	1.55
24	A	1237	1234	0.21
25	A	1161	1158	2.11
26	A	1124	1121	7.38
27	A	1024	1022	2.61
28	A	994	992	6.34
29	A	992	989	3.81
30	A	965	962	1.38
31	A	916	914	25.13
32	A	848	846	98.05
33	A	791	789	4.97
34	A	744	742	2.82
35	A	468	466	7.56
36	A	441	440	5.24
37	A	364	363	0.75
38	A	281	280	37.96
39	A	247	246	0.08
40	A	220	220	1.14
41	A	212	212	18.49
42	A	96	95	2.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.580	1.394	-0.241
H2	-0.196	1.962	0.111
H3	1.433	1.846	0.105
C4	1.792	-0.731	-0.008
H5	1.943	-0.763	-1.098
H6	2.669	-0.236	0.439
H7	1.765	-1.762	0.373
C8	0.493	0.023	0.331
H9	0.386	0.038	1.439
C10	-0.745	-0.704	-0.247
H11	-0.627	-0.766	-1.341
H12	-0.745	-1.739	0.135
C13	-2.096	-0.041	0.091
H14	-2.936	-0.649	-0.276
H15	-2.192	0.951	-0.376
H16	-2.229	0.080	1.178

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0247	1.0254	2.4570	2.6912	2.7353	3.4265	1.4879	2.1678	2.4810	2.7075	3.4222	3.0544	4.0666	2.8105	3.4106
H2	1.0247		1.6329	3.3495	3.6693	3.6260	4.2171	2.0696	2.4093	2.7453	3.1203	3.7416	2.7606	3.8044	2.2898	2.9687
H3	1.0254	1.6329		2.6048	2.9184	2.4447	3.6339	2.0636	2.4789	3.3717	3.6273	4.1949	4.0015	5.0455	3.7644	4.2046
C4	2.4570	3.3495	2.6048		1.1001	1.1020	1.1000	1.5397	2.1592	2.5477	2.7619	2.7332	3.9498	4.7363	4.3399	4.2699
H5	2.6912	3.6693	2.9184	1.1001		1.7793	1.7868	2.1821	3.0822	2.8196	2.5813	3.1137	4.2715	4.9490	4.5337	4.8264
H6	2.7353	3.6260	2.4447	1.1020	1.7793		1.7756	2.1940	2.5072	3.5130	3.7831	3.7422	4.7816	5.6656	5.0696	4.9634
H7	3.4265	4.2171	3.6339	1.1000	1.7868	1.7756		2.1923	2.5055	2.7927	3.1063	2.5204	4.2362	4.8741	4.8554	4.4709
C8	1.4879	2.0696	2.0636	1.5397	2.1821	2.1940	2.1923		1.1133	1.5472	2.1616	2.1622	2.6008	3.5467	2.9274	2.8513
H9	2.1678	2.4093	2.4789	2.1592	3.0822	2.5072	2.5055	1.1133		2.1611	3.0663	2.4773	2.8258	3.8016	3.2827	2.6284
C10	2.4810	2.7453	3.3717	2.5477	2.8196	3.5130	2.7927	1.5472	2.1611		1.1026	1.1032	1.5426	2.1924	2.2023	2.2018
H11	2.7075	3.1203	3.6273	2.7619	2.5813	3.7831	3.1063	2.1616	3.0663	1.1026		1.7721	2.1757	2.5455	2.5153	3.1030
H12	3.4222	3.7416	4.1949	2.7332	3.1137	3.7422	2.5204	2.1622	2.4773	1.1032	1.7721		2.1707	2.4821	3.0971	2.5690
C13	3.0544	2.7606	4.0015	3.9498	4.2715	4.7816	4.2362	2.6008	2.8258	1.5426	2.1757	2.1707		1.1001	1.1004	1.1023
H14	4.0666	3.8044	5.0455	4.7363	4.9490	5.6656	4.8741	3.5467	3.8016	2.1924	2.5455	2.4821	1.1001		1.7670	1.7740
H15	2.8105	2.2898	3.7644	4.3399	4.5337	5.0696	4.8554	2.9274	3.2827	2.2023	2.5153	3.0971	1.1004	1.7670		1.7824
H16	3.4106	2.9687	4.2046	4.2699	4.8264	4.9634	4.4709	2.8513	2.6284	2.2018	3.1030	2.5690	1.1023	1.7740	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.478	N1	C8	H9	112.091
N1	C8	C10	109.643	H2	N1	H3	105.594
H2	N1	C8	109.530	H3	N1	C8	108.994
C4	C8	H9	107.870	C4	C8	C10	111.244
H5	C4	H6	107.803	H5	C4	H7	108.611
H5	C4	C8	110.389	H6	C4	H7	107.481
H6	C4	C8	111.221	H7	C4	C8	111.207
C8	C10	H11	108.157	C8	C10	H12	108.164
C8	C10	C13	114.651	H9	C8	C10	107.526
C10	C13	H14	111.010	C10	C13	H15	111.777
C10	C13	H16	111.624	H11	C10	H12	106.908
H11	C10	C13	109.553	H12	C10	C13	109.125
H14	C13	H15	106.835	H14	C13	H16	107.319
H15	C13	H16	108.037

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

using model chemistry: BLYP/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	-0.706
2	H	0.300
3	H	0.295
4	C	-0.581
5	H	0.201
6	H	0.186
7	H	0.192
8	C	-0.056
9	H	0.159
10	C	-0.339
11	H	0.191
12	H	0.181
13	C	-0.608
14	H	0.201
15	H	0.196
16	H	0.189

	x	y	z	Total
	0.024	0.214	1.285	1.303
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>	154.229
(<r²>)^1/2	12.419

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

using model chemistry: BLYP/6-311G*

States and conformations

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