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	-213.501273
Energy at 298.15K	-213.513851
Nuclear repulsion energy	184.119650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3329	4.44
2	A'	3048	3030	34.01
3	A'	2963	2946	34.27
4	A'	2952	2934	82.39
5	A'	2945	2927	10.55
6	A'	2928	2911	16.85
7	A'	1602	1593	13.50
8	A'	1434	1426	3.24
9	A'	1423	1415	0.36
10	A'	1411	1403	0.41
11	A'	1405	1397	0.29
12	A'	1347	1339	1.05
13	A'	1343	1335	9.60
14	A'	1317	1310	3.84
15	A'	1229	1222	10.13
16	A'	1119	1112	5.02
17	A'	1075	1069	7.39
18	A'	1055	1048	5.57
19	A'	1003	998	25.83
20	A'	898	893	77.82
21	A'	866	861	78.75
22	A'	418	415	4.41
23	A'	381	379	0.46
24	A'	174	173	1.81
25	A"	3425	3405	1.43
26	A"	3040	3022	45.81
27	A"	2998	2981	76.34
28	A"	2984	2966	0.00
29	A"	2960	2942	1.88
30	A"	1420	1412	6.37
31	A"	1346	1338	1.57
32	A"	1276	1268	0.45
33	A"	1257	1250	0.05
34	A"	1177	1170	0.03
35	A"	1016	1010	0.50
36	A"	889	884	0.04
37	A"	763	759	0.25
38	A"	723	719	4.54
39	A"	324	322	40.33
40	A"	249	248	0.04
41	A"	125	124	0.53
42	A"	112	112	1.75

Atom	x (Å)	y (Å)	z (Å)
N1	2.556	0.419	0.000
C2	1.348	-0.415	0.000
C3	0.000	0.325	0.000
C4	-1.219	-0.605	0.000
C5	-2.557	0.140	0.000
H6	2.511	1.055	0.813
H7	2.511	1.055	-0.813
H8	1.399	-1.087	0.886
H9	1.399	-1.087	-0.886
H10	-0.044	0.996	-0.889
H11	-0.044	0.996	0.889
H12	-1.166	-1.276	0.887
H13	-1.166	-1.276	-0.887
H14	-3.417	-0.560	0.000
H15	-2.655	0.791	0.894
H16	-2.655	0.791	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4677	2.5579	3.9119	5.1203	1.0325	1.0325	2.0958	2.0958	2.8082	2.8082	4.1853	4.1853	6.0525	5.3008	5.3008
C2	1.4677		1.5378	2.5746	3.9441	2.0423	2.0423	1.1133	1.1133	2.1728	2.1728	2.8021	2.8021	4.7672	4.2760	4.2760
C3	2.5579	1.5378		1.5333	2.5632	2.7383	2.7383	2.1756	2.1756	1.1152	1.1152	2.1700	2.1700	3.5292	2.8404	2.8404
C4	3.9119	2.5746	1.5333		1.5309	4.1628	4.1628	2.8055	2.8055	2.1761	2.1761	1.1133	1.1133	2.1979	2.1936	2.1936
C5	5.1203	3.9441	2.5632	1.5309		5.2131	5.2131	4.2348	4.2348	2.7992	2.7992	2.1737	2.1737	1.1088	1.1104	1.1104
H6	1.0325	2.0423	2.7383	4.1628	5.2131		1.6250	2.4139	2.9509	3.0707	2.5570	4.3543	4.6736	6.1970	5.1737	5.4473
H7	1.0325	2.0423	2.7383	4.1628	5.2131	1.6250		2.9509	2.4139	2.5570	3.0707	4.6736	4.3543	6.1970	5.4473	5.1737
H8	2.0958	1.1133	2.1756	2.8055	4.2348	2.4139	2.9509		1.7728	3.0939	2.5336	2.5719	3.1240	4.9244	4.4679	4.8095
H9	2.0958	1.1133	2.1756	2.8055	4.2348	2.9509	2.4139	1.7728		2.5336	3.0939	3.1240	2.5719	4.9244	4.8095	4.4679
H10	2.8082	2.1728	1.1152	2.1761	2.7992	3.0707	2.5570	3.0939	2.5336		1.7788	3.0946	2.5341	3.8190	3.1686	2.6192
H11	2.8082	2.1728	1.1152	2.1761	2.7992	2.5570	3.0707	2.5336	3.0939	1.7788		2.5341	3.0946	3.8190	2.6192	3.1686
H12	4.1853	2.8021	2.1700	1.1133	2.1737	4.3543	4.6736	2.5719	3.1240	3.0946	2.5341		1.7738	2.5227	2.5479	3.1086
H13	4.1853	2.8021	2.1700	1.1133	2.1737	4.6736	4.3543	3.1240	2.5719	2.5341	3.0946	1.7738		2.5227	3.1086	2.5479
H14	6.0525	4.7672	3.5292	2.1979	1.1088	6.1970	6.1970	4.9244	4.9244	3.8190	3.8190	2.5227	2.5227		1.7900	1.7900
H15	5.3008	4.2760	2.8404	2.1936	1.1104	5.1737	5.4473	4.4679	4.8095	3.1686	2.6192	2.5479	3.1086	1.7900		1.7878
H16	5.3008	4.2760	2.8404	2.1936	1.1104	5.4473	5.1737	4.8095	4.4679	2.6192	3.1686	3.1086	2.5479	1.7900	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.638	N1	C2	H8	107.794
N1	C2	H9	107.794	C2	N1	H6	108.281
C2	N1	H7	108.281	C2	C3	C4	113.928
C2	C3	H10	108.922	C2	C3	H11	108.922
C3	C2	H8	109.254	C3	C2	H9	109.254
C3	C4	C5	113.541	C3	C4	H12	109.124
C3	C4	H13	109.124	C4	C3	H10	109.484
C4	C3	H11	109.484	C4	C5	H14	111.737
C4	C5	H15	111.302	C4	C5	H16	111.302
C5	C4	H12	109.564	C5	C4	H13	109.564
H6	N1	H7	103.795	H8	C2	H9	105.535
H10	C3	H11	105.780	H12	C4	H13	105.617
H14	C5	H15	107.524	H14	C5	H16	107.524
H15	C5	H16	107.226

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

using model chemistry: PBEPBE/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	-0.169
2	C	0.005
3	C	-0.058
4	C	-0.079
5	C	-0.047
6	H	0.072
7	H	0.072
8	H	0.027
9	H	0.027
10	H	0.010
11	H	0.010
12	H	0.022
13	H	0.022
14	H	0.026
15	H	0.030
16	H	0.030

	x	y	z	Total
	-0.933	0.783	0.000	1.218
CHELPG
AIM
ESP

	x	y	z
x	9.670	0.354	0.000
y	0.354	7.919	0.000
z	0.000	0.000	7.536

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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