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	-212.653378
Energy at 298.15K	-212.665807
Nuclear repulsion energy	186.228385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3383	1.71
2	A'	3061	3038	24.18
3	A'	2967	2944	35.17
4	A'	2958	2935	65.71
5	A'	2952	2929	10.67
6	A'	2934	2911	8.67
7	A'	1570	1558	25.25
8	A'	1413	1402	9.91
9	A'	1400	1390	0.96
10	A'	1390	1380	0.63
11	A'	1384	1374	0.18
12	A'	1337	1326	11.03
13	A'	1323	1313	4.09
14	A'	1296	1286	6.70
15	A'	1202	1193	0.08
16	A'	1131	1122	12.69
17	A'	1107	1099	9.15
18	A'	1078	1070	1.89
19	A'	1028	1020	5.91
20	A'	888	881	14.44
21	A'	779	773	173.36
22	A'	419	416	7.96
23	A'	385	382	1.51
24	A'	170	169	2.57
25	A"	3495	3469	2.40
26	A"	3046	3023	31.26
27	A"	3006	2984	55.69
28	A"	2994	2972	0.01
29	A"	2969	2947	1.15
30	A"	1397	1386	10.38
31	A"	1314	1304	0.97
32	A"	1252	1242	0.42
33	A"	1236	1226	0.00
34	A"	1161	1152	0.02
35	A"	992	985	0.28
36	A"	872	866	0.18
37	A"	748	742	0.23
38	A"	705	700	5.00
39	A"	263	261	41.23
40	A"	239	237	0.00
41	A"	120	119	0.17
42	A"	106	105	3.07

Atom	x (Å)	y (Å)	z (Å)
N1	2.517	0.376	0.000
C2	1.314	-0.426	0.000
C3	0.000	0.328	0.000
C4	-1.206	-0.582	0.000
C5	-2.515	0.173	0.000
H6	2.547	0.989	0.823
H7	2.547	0.989	-0.823
H8	1.348	-1.099	0.884
H9	1.348	-1.099	-0.884
H10	-0.037	0.998	-0.888
H11	-0.037	0.998	0.888
H12	-1.155	-1.252	0.885
H13	-1.155	-1.252	-0.885
H14	-3.388	-0.506	0.000
H15	-2.596	0.825	0.892
H16	-2.596	0.825	-0.892

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4457	2.5173	3.8442	5.0356	1.0266	1.0266	2.0791	2.0791	2.7742	2.7742	4.1125	4.1125	5.9705	5.2098	5.2098
C2	1.4457		1.5144	2.5245	3.8748	2.0491	2.0491	1.1117	1.1117	2.1538	2.1538	2.7492	2.7492	4.7023	4.2009	4.2009
C3	2.5173	1.5144		1.5109	2.5195	2.7568	2.7568	2.1525	2.1525	1.1132	1.1132	2.1477	2.1477	3.4893	2.7900	2.7900
C4	3.8442	2.5245	1.5109		1.5109	4.1507	4.1507	2.7514	2.7514	2.1572	2.1572	1.1113	1.1113	2.1833	2.1703	2.1703
C5	5.0356	3.8748	2.5195	1.5109		5.1924	5.1924	4.1613	4.1613	2.7587	2.7587	2.1596	2.1596	1.1065	1.1084	1.1084
H6	1.0266	2.0491	2.7568	4.1507	5.1924		1.6459	2.4081	2.9512	3.0987	2.5842	4.3271	4.6517	6.1753	5.1460	5.4239
H7	1.0266	2.0491	2.7568	4.1507	5.1924	1.6459		2.9512	2.4081	2.5842	3.0987	4.6517	4.3271	6.1753	5.4239	5.1460
H8	2.0791	1.1117	2.1525	2.7514	4.1613	2.4081	2.9512		1.7682	3.0747	2.5125	2.5070	3.0685	4.8539	4.3882	4.7342
H9	2.0791	1.1117	2.1525	2.7514	4.1613	2.9512	2.4081	1.7682		2.5125	3.0747	3.0685	2.5070	4.8539	4.7342	4.3882
H10	2.7742	2.1538	1.1132	2.1572	2.7587	3.0987	2.5842	3.0747	2.5125		1.7765	3.0752	2.5122	3.7794	3.1228	2.5654
H11	2.7742	2.1538	1.1132	2.1572	2.7587	2.5842	3.0987	2.5125	3.0747	1.7765		2.5122	3.0752	3.7794	2.5654	3.1228
H12	4.1125	2.7492	2.1477	1.1113	2.1596	4.3271	4.6517	2.5070	3.0685	3.0752	2.5122		1.7708	2.5156	2.5284	3.0908
H13	4.1125	2.7492	2.1477	1.1113	2.1596	4.6517	4.3271	3.0685	2.5070	2.5122	3.0752	1.7708		2.5156	3.0908	2.5284
H14	5.9705	4.7023	3.4893	2.1833	1.1065	6.1753	6.1753	4.8539	4.8539	3.7794	3.7794	2.5156	2.5156		1.7880	1.7880
H15	5.2098	4.2009	2.7900	2.1703	1.1084	5.1460	5.4239	4.3882	4.7342	3.1228	2.5654	2.5284	3.0908	1.7880		1.7848
H16	5.2098	4.2009	2.7900	2.1703	1.1084	5.4239	5.1460	4.7342	4.3882	2.5654	3.1228	3.0908	2.5284	1.7880	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.492	N1	C2	H8	108.064
N1	C2	H9	108.064	C2	N1	H6	110.807
C2	N1	H7	110.807	C2	C3	C4	113.118
C2	C3	H10	109.151	C2	C3	H11	109.151
C3	C2	H8	109.144	C3	C2	H9	109.144
C3	C4	C5	112.974	C3	C4	H12	109.025
C3	C4	H13	109.025	C4	C3	H10	109.650
C4	C3	H11	109.650	C4	C5	H14	112.137
C4	C5	H15	110.970	C4	C5	H16	110.970
C5	C4	H12	109.954	C5	C4	H13	109.954
H6	N1	H7	106.571	H8	C2	H9	105.362
H10	C3	H11	105.862	H12	C4	H13	105.639
H14	C5	H15	107.655	H14	C5	H16	107.655
H15	C5	H16	107.240

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

using model chemistry: SVWN/aug-cc-pVDZ

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	-0.104
2	C	0.823
3	C	0.742
4	C	0.881
5	C	0.537
6	H	-0.028
7	H	-0.028
8	H	-0.344
9	H	-0.344
10	H	-0.410
11	H	-0.410
12	H	-0.375
13	H	-0.375
14	H	-0.188
15	H	-0.188
16	H	-0.188

	x	y	z	Total
	-1.083	0.732	0.000	1.307
CHELPG
AIM
ESP

	x	y	z
x	11.672	0.128	0.000
y	0.128	9.548	0.000
z	0.000	0.000	8.691

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/aug-cc-pVDZ

States and conformations

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