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	-213.750669
Energy at 298.15K	-213.763305
Nuclear repulsion energy	193.808122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3621	3477	0.86
2	A	3530	3389	0.85
3	A	3135	3010	35.16
4	A	3123	2999	42.09
5	A	3117	2993	32.01
6	A	3117	2993	40.89
7	A	3086	2963	7.97
8	A	3044	2922	36.04
9	A	3040	2919	29.03
10	A	3039	2918	32.30
11	A	2929	2812	78.89
12	A	1663	1597	53.21
13	A	1509	1449	10.74
14	A	1500	1440	3.87
15	A	1498	1438	7.36
16	A	1491	1432	5.50
17	A	1475	1416	1.10
18	A	1421	1364	6.57
19	A	1408	1352	12.41
20	A	1404	1348	9.18
21	A	1381	1325	17.00
22	A	1330	1277	2.52
23	A	1297	1245	2.24
24	A	1253	1203	0.83
25	A	1194	1147	3.89
26	A	1162	1116	8.04
27	A	1070	1027	1.94
28	A	1032	991	6.03
29	A	1016	975	3.30
30	A	981	941	3.99
31	A	943	906	5.80
32	A	847	813	104.71
33	A	810	778	24.32
34	A	768	738	4.61
35	A	480	461	8.42
36	A	452	434	5.73
37	A	374	359	1.33
38	A	288	277	37.22
39	A	253	243	0.15
40	A	228	219	5.72
41	A	221	212	10.50
42	A	106	102	1.40

Atom	x (Å)	y (Å)	z (Å)
N1	0.579	1.378	-0.230
H2	-0.212	1.948	0.055
H3	1.416	1.846	0.104
C4	1.773	-0.727	-0.006
H5	1.915	-0.776	-1.091
H6	2.648	-0.228	0.427
H7	1.743	-1.747	0.391
C8	0.487	0.025	0.325
H9	0.375	0.037	1.427
C10	-0.736	-0.693	-0.252
H11	-0.620	-0.745	-1.343
H12	-0.731	-1.726	0.121
C13	-2.074	-0.043	0.095
H14	-2.911	-0.647	-0.272
H15	-2.176	0.950	-0.358
H16	-2.197	0.064	1.180

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0151	1.0157	2.4306	2.6775	2.7009	3.3922	1.4656	2.1419	2.4537	2.6799	3.3872	3.0272	4.0346	2.7906	3.3794
H2	1.0151		1.6316	3.3309	3.6409	3.6124	4.1929	2.0632	2.4241	2.7099	3.0609	3.7104	2.7261	3.7577	2.2414	2.9586
H3	1.0157	1.6316		2.5998	2.9248	2.4340	3.6191	2.0560	2.4715	3.3477	3.5987	4.1674	3.9686	5.0075	3.7307	4.1696
C4	2.4306	3.3309	2.5998		1.0954	1.0965	1.0950	1.5259	2.1430	2.5215	2.7414	2.6987	3.9091	4.6921	4.3044	4.2181
H5	2.6775	3.6409	2.9248	1.0954		1.7730	1.7797	2.1649	3.0618	2.7818	2.5477	3.0608	4.2262	4.8965	4.5002	4.7720
H6	2.7009	3.6124	2.4340	1.0965	1.7730		1.7687	2.1781	2.4979	3.4832	3.7526	3.7087	4.7379	5.6185	5.0274	4.9119
H7	3.3922	4.1929	3.6191	1.0950	1.7797	1.7687		2.1727	2.4753	2.7693	3.0974	2.4882	4.1907	4.8277	4.8153	4.4071
C8	1.4656	2.0632	2.0560	1.5259	2.1649	2.1781	2.1727		1.1076	1.5319	2.1452	2.1427	2.5729	3.5149	2.9006	2.8172
H9	2.1419	2.4241	2.4715	2.1430	3.0618	2.4979	2.4753	1.1076		2.1418	3.0451	2.4567	2.7888	3.7613	3.2440	2.5833
C10	2.4537	2.7099	3.3477	2.5215	2.7818	3.4832	2.7693	1.5319	2.1418		1.0978	1.0979	1.5281	2.1753	2.1871	2.1817
H11	2.6799	3.0609	3.5987	2.7414	2.5477	3.7526	3.0974	2.1452	3.0451	1.0978		1.7656	2.1624	2.5306	2.5023	3.0833
H12	3.3872	3.7104	4.1674	2.6987	3.0608	3.7087	2.4882	2.1427	2.4567	1.0979	1.7656		2.1540	2.4643	3.0784	2.5449
C13	3.0272	2.7261	3.9686	3.9091	4.2262	4.7379	4.1907	2.5729	2.7888	1.5281	2.1624	2.1540		1.0950	1.0956	1.0971
H14	4.0346	3.7577	5.0075	4.6921	4.8965	5.6185	4.8277	3.5149	3.7613	2.1753	2.5306	2.4643	1.0950		1.7592	1.7673
H15	2.7906	2.2414	3.7307	4.3044	4.5002	5.0274	4.8153	2.9006	3.2440	2.1871	2.5023	3.0784	1.0956	1.7592		1.7749
H16	3.3794	2.9586	4.1696	4.2181	4.7720	4.9119	4.4071	2.8172	2.5833	2.1817	3.0833	2.5449	1.0971	1.7673	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.668	N1	C8	H9	111.944
N1	C8	C10	109.870	H2	N1	H3	106.916
H2	N1	C8	111.256	H3	N1	C8	110.608
C4	C8	H9	107.873	C4	C8	C10	111.100
H5	C4	H6	107.969	H5	C4	H7	108.685
H5	C4	C8	110.273	H6	C4	H7	107.624
H6	C4	C8	111.260	H7	C4	C8	110.919
C8	C10	H11	108.185	C8	C10	H12	107.993
C8	C10	C13	114.448	H9	C8	C10	107.386
C10	C13	H14	110.971	C10	C13	H15	111.881
C10	C13	H16	111.359	H11	C10	H12	107.043
H11	C10	C13	109.786	H12	C10	C13	109.119
H14	C13	H15	106.853	H14	C13	H16	107.464
H15	C13	H16	108.090

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

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	-0.605
2	H	0.285
3	H	0.284
4	C	-0.650
5	H	0.177
6	H	0.150
7	H	0.159
8	C	0.088
9	H	0.129
10	C	-0.170
11	H	0.169
12	H	0.150
13	C	-0.650
14	H	0.167
15	H	0.158
16	H	0.160

	x	y	z	Total
	-0.059	0.082	1.283	1.287
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>	151.378
(<r²>)^1/2	12.304

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

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

States and conformations

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