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	-248.613414
Energy at 298.15K	-248.621810
HF Energy	-248.613414
Nuclear repulsion energy	181.712589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3042	1.24
2	A'	3108	3007	14.84
3	A'	3015	2917	60.29
4	A'	3005	2908	47.89
5	A'	2939	2844	82.35
6	A'	1750	1693	493.04
7	A'	1540	1490	22.15
8	A'	1504	1456	10.24
9	A'	1470	1422	7.70
10	A'	1440	1393	5.01
11	A'	1430	1383	15.78
12	A'	1411	1365	85.74
13	A'	1272	1231	33.80
14	A'	1095	1059	115.48
15	A'	1080	1045	6.24
16	A'	869	840	1.76
17	A'	658	637	7.18
18	A'	392	380	1.62
19	A'	318	308	11.44
20	A"	3057	2957	20.05
21	A"	3046	2947	44.11
22	A"	1501	1452	14.32
23	A"	1481	1432	3.83
24	A"	1177	1138	2.81
25	A"	1129	1093	0.10
26	A"	1021	988	0.08
27	A"	339	328	16.56
28	A"	232	225	0.90
29	A"	172	166	0.05
30	A"	118	114	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.692	-0.825	0.000
O2	0.206	-1.939	0.000
N3	0.000	0.344	0.000
C4	-1.451	0.342	0.000
C5	0.672	1.626	0.000
H6	1.783	-0.659	0.000
H7	-1.793	-0.689	0.000
H8	-1.836	0.852	0.887
H9	-1.836	0.852	-0.887
H10	1.750	1.475	0.000
H11	0.405	2.209	-0.885
H12	0.405	2.209	0.885

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2155	1.3586	2.4402	2.4508	1.1036	2.4891	3.1603	3.1603	2.5315	3.1733	3.1733
O2	1.2155		2.2924	2.8189	3.5950	2.0311	2.3577	3.5695	3.5695	3.7468	4.2457	4.2457
N3	1.3586	2.2924		1.4512	1.4471	2.0461	2.0697	2.1009	2.1009	2.0835	2.1033	2.1033
C4	2.4402	2.8189	1.4512		2.4813	3.3856	1.0859	1.0927	1.0927	3.3960	2.7774	2.7774
C5	2.4508	3.5950	1.4471	2.4813		2.5409	3.3817	2.7702	2.7702	1.0887	1.0933	1.0933
H6	1.1036	2.0311	2.0461	3.3856	2.5409		3.5766	4.0206	4.0206	2.1343	3.3030	3.3030
H7	2.4891	2.3577	2.0697	1.0859	3.3817	3.5766		1.7780	1.7780	4.1519	3.7431	3.7431
H8	3.1603	3.5695	2.1009	1.0927	2.7702	4.0206	1.7780		1.7731	3.7461	3.1624	2.6193
H9	3.1603	3.5695	2.1009	1.0927	2.7702	4.0206	1.7780	1.7731		3.7461	2.6193	3.1624
H10	2.5315	3.7468	2.0835	3.3960	1.0887	2.1343	4.1519	3.7461	3.7461		1.7701	1.7701
H11	3.1733	4.2457	2.1033	2.7774	1.0933	3.3030	3.7431	3.1624	2.6193	1.7701		1.7709
H12	3.1733	4.2457	2.1033	2.7774	1.0933	3.3030	3.7431	2.6193	3.1624	1.7701	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.520	C1	N3	C5	121.709
O2	C1	N3	125.794	O2	C1	H6	122.220
N3	C1	H6	111.986	N3	C4	H7	108.468
N3	C4	H8	110.557	N3	C4	H9	110.557
N3	C5	H10	109.698	N3	C5	H11	111.015
N3	C5	H12	111.015	C4	N3	C5	117.771
H7	C4	H8	109.396	H7	C4	H9	109.396
H8	C4	H9	108.449	H10	C5	H11	108.432
H10	C5	H12	108.432	H11	C5	H12	108.168

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3LYP/aug-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	C	-0.089
2	O	-0.665
3	N	0.266
4	C	-0.813
5	C	-0.768
6	H	0.486
7	H	0.339
8	H	0.231
9	H	0.231
10	H	0.291
11	H	0.245
12	H	0.245

	x	y	z	Total
	0.158	4.119	0.000	4.122
CHELPG
AIM
ESP

	x	y	z
x	8.073	-0.186	0.000
y	-0.186	9.489	0.000
z	0.000	0.000	5.902

<r²>	124.289
(<r²>)^1/2	11.148

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)