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	-213.745112
Energy at 298.15K	-213.757702
Nuclear repulsion energy	186.506667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3371	0.92
2	A'	3125	2991	38.56
3	A'	3050	2919	47.84
4	A'	3047	2916	76.12
5	A'	3040	2909	2.78
6	A'	3023	2894	12.03
7	A'	1662	1591	21.91
8	A'	1510	1446	6.00
9	A'	1500	1436	0.56
10	A'	1489	1425	0.46
11	A'	1482	1418	0.23
12	A'	1410	1349	2.17
13	A'	1402	1342	8.53
14	A'	1375	1316	3.67
15	A'	1283	1228	3.27
16	A'	1151	1102	5.50
17	A'	1108	1061	14.51
18	A'	1080	1034	3.39
19	A'	1029	985	16.78
20	A'	918	879	28.54
21	A'	854	817	162.15
22	A'	419	401	5.15
23	A'	385	368	0.90
24	A'	170	163	2.18
25	A"	3603	3448	0.17
26	A"	3119	2985	59.44
27	A"	3090	2958	65.17
28	A"	3073	2941	1.17
29	A"	3049	2919	1.28
30	A"	1498	1433	7.35
31	A"	1389	1329	0.69
32	A"	1329	1272	0.36
33	A"	1306	1250	0.01
34	A"	1228	1175	0.00
35	A"	1045	1000	0.41
36	A"	914	875	0.02
37	A"	780	747	0.28
38	A"	733	701	3.73
39	A"	276	264	41.59
40	A"	243	232	0.05
41	A"	122	117	0.38
42	A"	107	103	2.59

Atom	x (Å)	y (Å)	z (Å)
N1	2.524	0.401	0.000
C2	1.325	-0.420	0.000
C3	0.000	0.327	0.000
C4	-1.207	-0.594	0.000
C5	-2.528	0.155	0.000
H6	2.529	1.008	0.808
H7	2.529	1.008	-0.808
H8	1.369	-1.077	0.871
H9	1.369	-1.077	-0.871
H10	-0.040	0.983	-0.874
H11	-0.040	0.983	0.874
H12	-1.158	-1.249	0.872
H13	-1.158	-1.249	-0.872
H14	-3.376	-0.528	0.000
H15	-2.616	0.793	0.878
H16	-2.616	0.793	-0.878

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4534	2.5255	3.8623	5.0583	1.0105	1.0105	2.0685	2.0685	2.7713	2.7713	4.1288	4.1288	5.9730	5.2297	5.2297
C2	1.4534		1.5214	2.5387	3.8958	2.0349	2.0349	1.0914	1.0914	2.1441	2.1441	2.7597	2.7597	4.7025	4.2163	4.2163
C3	2.5255	1.5214		1.5187	2.5338	2.7408	2.7408	2.1454	2.1454	1.0934	1.0934	2.1419	2.1419	3.4825	2.7987	2.7987
C4	3.8623	2.5387	1.5187		1.5178	4.1448	4.1448	2.7618	2.7618	2.1477	2.1477	1.0919	1.0919	2.1696	2.1632	2.1632
C5	5.0583	3.8958	2.5338	1.5178		5.1916	5.1916	4.1782	4.1782	2.7638	2.7638	2.1464	2.1464	1.0884	1.0895	1.0895
H6	1.0105	2.0349	2.7408	4.1448	5.1916		1.6162	2.3867	2.9172	3.0711	2.5702	4.3238	4.6382	6.1546	5.1500	5.4187
H7	1.0105	2.0349	2.7408	4.1448	5.1916	1.6162		2.9172	2.3867	2.5702	3.0711	4.6382	4.3238	6.1546	5.4187	5.1500
H8	2.0685	1.0914	2.1454	2.7618	4.1782	2.3867	2.9172		1.7410	3.0449	2.4955	2.5328	3.0743	4.8550	4.4016	4.7364
H9	2.0685	1.0914	2.1454	2.7618	4.1782	2.9172	2.3867	1.7410		2.4955	3.0449	3.0743	2.5328	4.8550	4.7364	4.4016
H10	2.7713	2.1441	1.0934	2.1477	2.7638	3.0711	2.5702	3.0449	2.4955		1.7483	3.0466	2.4966	3.7646	3.1214	2.5829
H11	2.7713	2.1441	1.0934	2.1477	2.7638	2.5702	3.0711	2.4955	3.0449	1.7483		2.4966	3.0466	3.7646	2.5829	3.1214
H12	4.1288	2.7597	2.1419	1.0919	2.1464	4.3238	4.6382	2.5328	3.0743	3.0466	2.4966		1.7437	2.4899	2.5092	3.0594
H13	4.1288	2.7597	2.1419	1.0919	2.1464	4.6382	4.3238	3.0743	2.5328	2.4966	3.0466	1.7437		2.4899	3.0594	2.5092
H14	5.9730	4.7025	3.4825	2.1696	1.0884	6.1546	6.1546	4.8550	4.8550	3.7646	3.7646	2.4899	2.4899		1.7585	1.7585
H15	5.2297	4.2163	2.7987	2.1632	1.0895	5.1500	5.4187	4.4016	4.7364	3.1214	2.5829	2.5092	3.0594	1.7585		1.7570
H16	5.2297	4.2163	2.7987	2.1632	1.0895	5.4187	5.1500	4.7364	4.4016	2.5829	3.1214	3.0594	2.5092	1.7585	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.177	N1	C2	H8	107.898
N1	C2	H9	107.898	C2	N1	H6	110.056
C2	N1	H7	110.056	C2	C3	C4	113.242
C2	C3	H10	109.061	C2	C3	H11	109.061
C3	C2	H8	109.282	C3	C2	H9	109.282
C3	C4	C5	113.111	C3	C4	H12	109.168
C3	C4	H13	109.168	C4	C3	H10	109.536
C4	C3	H11	109.536	C4	C5	H14	111.645
C4	C5	H15	111.063	C4	C5	H16	111.063
C5	C4	H12	109.585	C5	C4	H13	109.585
H6	N1	H7	106.209	H8	C2	H9	105.804
H10	C3	H11	106.156	H12	C4	H13	105.972
H14	C5	H15	107.700	H14	C5	H16	107.700
H15	C5	H16	107.483

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

using model chemistry: B1B95/cc-pVTZ

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	-0.345
2	C	-0.141
3	C	-0.214
4	C	-0.214
5	C	-0.362
6	H	0.140
7	H	0.140
8	H	0.114
9	H	0.114
10	H	0.102
11	H	0.102
12	H	0.111
13	H	0.111
14	H	0.119
15	H	0.112
16	H	0.112

	x	y	z	Total
	-1.010	0.747	0.000	1.256
CHELPG
AIM
ESP

	x	y	z
x	10.062	0.244	0.000
y	0.244	8.219	0.000
z	0.000	0.000	7.733

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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