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	-213.635723
Energy at 298.15K	-213.648101
Nuclear repulsion energy	184.844005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3596	0.33
2	A'	3163	3163	56.74
3	A'	3079	3079	84.38
4	A'	3065	3065	14.92
5	A'	3062	3062	68.46
6	A'	3052	3052	11.75
7	A'	1700	1700	39.57
8	A'	1539	1539	16.67
9	A'	1529	1529	2.36
10	A'	1522	1522	0.81
11	A'	1513	1513	0.49
12	A'	1441	1441	9.64
13	A'	1411	1411	8.04
14	A'	1391	1391	2.40
15	A'	1308	1308	0.76
16	A'	1159	1159	18.39
17	A'	1134	1134	13.72
18	A'	1106	1106	2.20
19	A'	1033	1033	9.71
20	A'	927	927	10.57
21	A'	594	594	338.41
22	A'	418	418	24.85
23	A'	386	386	2.14
24	A'	172	172	2.66
25	A"	3725	3725	1.62
26	A"	3162	3162	107.49
27	A"	3142	3142	67.76
28	A"	3117	3117	8.84
29	A"	3093	3093	0.53
30	A"	1527	1527	12.39
31	A"	1375	1375	0.08
32	A"	1332	1332	0.07
33	A"	1311	1311	0.32
34	A"	1242	1242	0.35
35	A"	1041	1041	0.04
36	A"	925	925	1.32
37	A"	797	797	0.25
38	A"	748	748	8.11
39	A"	242	242	57.30
40	A"	230	230	0.08
41	A"	114	114	0.22
42	A"	101	101	3.65

Atom	x (Å)	y (Å)	z (Å)
N1	2.541	0.358	0.000
C2	1.322	-0.451	0.000
C3	0.000	0.337	0.000
C4	-1.234	-0.573	0.000
C5	-2.551	0.211	0.000
H6	2.702	0.896	0.842
H7	2.702	0.896	-0.842
H8	1.350	-1.109	0.876
H9	1.350	-1.109	-0.876
H10	-0.027	0.994	-0.880
H11	-0.027	0.994	0.880
H12	-1.199	-1.230	0.878
H13	-1.199	-1.230	-0.878
H14	-3.417	-0.458	0.000
H15	-2.623	0.853	0.884
H16	-2.623	0.853	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4626	2.5411	3.8885	5.0938	1.0118	1.0118	2.0825	2.0825	2.7879	2.7879	4.1566	4.1566	6.0133	5.2625	5.2625
C2	1.4626		1.5391	2.5596	3.9292	2.1035	2.1035	1.0958	1.0958	2.1636	2.1636	2.7809	2.7809	4.7390	4.2483	4.2483
C3	2.5411	1.5391		1.5335	2.5538	2.8845	2.8845	2.1633	2.1633	1.0984	1.0984	2.1595	2.1595	3.5079	2.8158	2.8158
C4	3.8885	2.5596	1.5335		1.5322	4.2848	4.2848	2.7809	2.7809	2.1649	2.1649	1.0974	1.0974	2.1854	2.1781	2.1781
C5	5.0938	3.9292	2.5538	1.5322		5.3634	5.3634	4.2102	4.2102	2.7850	2.7850	2.1628	2.1628	1.0942	1.0950	1.0950
H6	1.0118	2.1035	2.8845	4.2848	5.3634		1.6835	2.4181	2.9657	3.2279	2.7307	4.4423	4.7634	6.3227	5.3252	5.5976
H7	1.0118	2.1035	2.8845	4.2848	5.3634	1.6835		2.9657	2.4181	2.7307	3.2279	4.7634	4.4423	6.3227	5.5976	5.3252
H8	2.0825	1.0958	2.1633	2.7809	4.2102	2.4181	2.9657		1.7514	3.0658	2.5134	2.5514	3.0960	4.8901	4.4313	4.7679
H9	2.0825	1.0958	2.1633	2.7809	4.2102	2.9657	2.4181	1.7514		2.5134	3.0658	3.0960	2.5514	4.8901	4.7679	4.4313
H10	2.7879	2.1636	1.0984	2.1649	2.7850	3.2279	2.7307	3.0658	2.5134		1.7599	3.0675	2.5138	3.7910	3.1418	2.5999
H11	2.7879	2.1636	1.0984	2.1649	2.7850	2.7307	3.2279	2.5134	3.0658	1.7599		2.5138	3.0675	3.7910	2.5999	3.1418
H12	4.1566	2.7809	2.1595	1.0974	2.1628	4.4423	4.7634	2.5514	3.0960	3.0675	2.5138		1.7560	2.5077	2.5243	3.0783
H13	4.1566	2.7809	2.1595	1.0974	2.1628	4.7634	4.4423	3.0960	2.5514	2.5138	3.0675	1.7560		2.5077	3.0783	2.5243
H14	6.0133	4.7390	3.5079	2.1854	1.0942	6.3227	6.3227	4.8901	4.8901	3.7910	3.7910	2.5077	2.5077		1.7693	1.7693
H15	5.2625	4.2483	2.8158	2.1781	1.0950	5.3252	5.5976	4.4313	4.7679	3.1418	2.5999	2.5243	3.0783	1.7693		1.7678
H16	5.2625	4.2483	2.8158	2.1781	1.0950	5.5976	5.3252	4.7679	4.4313	2.5999	3.1418	3.0783	2.5243	1.7693	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.656	N1	C2	H8	108.118
N1	C2	H9	108.118	C2	N1	H6	115.235
C2	N1	H7	115.235	C2	C3	C4	112.831
C2	C3	H10	109.089	C2	C3	H11	109.089
C3	C2	H8	109.214	C3	C2	H9	109.214
C3	C4	C5	112.825	C3	C4	H12	109.212
C3	C4	H13	109.212	C4	C3	H10	109.579
C4	C3	H11	109.579	C4	C5	H14	111.535
C4	C5	H15	110.912	C4	C5	H16	110.912
C5	C4	H12	109.554	C5	C4	H13	109.554
H6	N1	H7	112.598	H8	C2	H9	106.095
H10	C3	H11	106.473	H12	C4	H13	106.270
H14	C5	H15	107.836	H14	C5	H16	107.836
H15	C5	H16	107.647

All results from a given calculation for C(NH₂)H₂CH₂CH₂CH₃ (1-Butanamine)

using model chemistry: B1B95/SDD

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	-0.612
2	C	-0.350
3	C	-0.331
4	C	-0.332
5	C	-0.660
6	H	0.274
7	H	0.274
8	H	0.196
9	H	0.196
10	H	0.179
11	H	0.179
12	H	0.188
13	H	0.188
14	H	0.209
15	H	0.201
16	H	0.201

	x	y	z	Total
	-0.957	0.942	0.000	1.342
CHELPG
AIM
ESP

	x	y	z
x	8.306	0.298	0.000
y	0.298	6.725	0.000
z	0.000	0.000	6.715

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C(NH2)H2CH2CH2CH3 (1-Butanamine)

using model chemistry: B1B95/SDD

States and conformations

All results from a given calculation for C(NH₂)H₂CH₂CH₂CH₃ (1-Butanamine)