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	-286.125835
Energy at 298.15K	-286.136570
Nuclear repulsion energy	248.187205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3534	28.05
2	A	3560	3406	28.77
3	A	3169	3032	12.57
4	A	3152	3016	22.96
5	A	3149	3013	16.05
6	A	3142	3006	24.92
7	A	3081	2947	12.91
8	A	3077	2944	19.24
9	A	3065	2932	20.24
10	A	1771	1695	192.59
11	A	1670	1597	93.53
12	A	1569	1501	20.52
13	A	1559	1492	12.54
14	A	1545	1478	1.92
15	A	1540	1474	4.96
16	A	1462	1398	30.00
17	A	1443	1380	12.46
18	A	1399	1339	45.94
19	A	1351	1293	27.93
20	A	1306	1250	82.49
21	A	1221	1168	3.72
22	A	1155	1105	2.17
23	A	1137	1087	11.99
24	A	1089	1042	4.19
25	A	1002	959	0.67
26	A	970	928	5.69
27	A	920	880	4.28
28	A	792	757	32.17
29	A	750	717	12.42
30	A	614	588	38.05
31	A	600	574	69.86
32	A	508	486	168.40
33	A	478	457	16.02
34	A	349	334	0.88
35	A	313	299	8.75
36	A	256	244	3.84
37	A	238	228	0.13
38	A	194	186	0.09
39	A	42	40	5.67

Atom	x (Å)	y (Å)	z (Å)
C1	-1.587	-0.949	-0.352
H2	-1.360	-1.687	-1.126
H3	-1.463	-1.438	0.617
H4	-2.622	-0.616	-0.471
C5	-1.052	1.345	0.557
H6	-0.344	2.179	0.549
H7	-1.091	0.935	1.571
C8	-0.623	0.233	-0.422
H9	-0.582	0.641	-1.439
N10	1.770	0.613	-0.380
H11	2.720	0.400	-0.104
H12	1.593	1.441	-0.930
C13	0.771	-0.240	-0.012
O14	0.969	-1.276	0.634
H15	-2.044	1.723	0.294

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0932	1.0924	1.0931	2.5251	3.4846	2.7374	1.5273	2.1735	3.7033	4.5208	4.0203	2.4859	2.7595	2.7864
H2	1.0932		1.7640	1.7794	3.4813	4.3337	3.7710	2.1735	2.4745	3.9554	4.6957	4.3060	2.8065	2.9484	3.7559
H3	1.0924	1.7640		1.7898	2.8139	3.7866	2.5846	2.1399	3.0544	3.9563	4.6258	4.4744	2.6116	2.4378	3.2300
H4	1.0931	1.7794	1.7898		2.7140	3.7470	2.9862	2.1717	2.5843	4.5614	5.4500	4.7122	3.4439	3.8147	2.5273
C5	2.5251	3.4813	2.8139	2.7140		1.0941	1.0941	1.5426	2.1685	3.0626	3.9448	3.0362	2.4817	3.3109	1.0937
H6	3.4846	4.3337	3.7866	3.7470	1.0941		1.7747	2.1924	2.5246	2.7897	3.6023	2.5462	2.7213	3.6966	1.7792
H7	2.7374	3.7710	2.5846	2.9862	1.0941	1.7747		2.1645	3.0671	3.4781	4.1978	3.7036	2.7117	3.1646	1.7773
C8	1.5273	2.1735	2.1399	2.1717	1.5426	2.1924	2.1645		1.0963	2.4239	3.3629	2.5746	1.5285	2.4351	2.1794
H9	2.1735	2.4745	3.0544	2.5843	2.1685	2.5246	3.0671	1.0963		2.5797	3.5696	2.3725	2.1547	3.2214	2.5123
N10	3.7033	3.9554	3.9563	4.5614	3.0626	2.7897	3.4781	2.4239	2.5797		1.0117	1.0097	1.3643	2.2879	4.0293
H11	4.5208	4.6957	4.6258	5.4500	3.9448	3.6023	4.1978	3.3629	3.5696	1.0117		1.7418	2.0539	2.5335	4.9606
H12	4.0203	4.3060	4.4744	4.7122	3.0362	2.5462	3.7036	2.5746	2.3725	1.0097	1.7418		2.0841	3.1957	3.8481
C13	2.4859	2.8065	2.6116	3.4439	2.4817	2.7213	2.7117	1.5285	2.1547	1.3643	2.0539	2.0841		1.2365	3.4452
O14	2.7595	2.9484	2.4378	3.8147	3.3109	3.6966	3.1646	2.4351	3.2214	2.2879	2.5335	3.1957	1.2365		4.2648
H15	2.7864	3.7559	3.2300	2.5273	1.0937	1.7792	1.7773	2.1794	2.5123	4.0293	4.9606	3.8481	3.4452	4.2648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	110.679	C1	C8	H9	110.803
C1	C8	C13	108.879	H2	C1	H3	107.631
H2	C1	H4	108.951	H2	C1	C8	110.994
H3	C1	H4	109.955	H3	C1	C8	108.400
H4	C1	C8	110.851	C5	C8	H9	109.352
C5	C8	C13	107.817	H6	C5	H7	108.392
H6	C5	C8	111.371	H6	C5	H15	108.824
H7	C5	C8	109.172	H7	C5	H15	108.657
C8	C5	H15	110.363	C8	C13	N10	113.722
C8	C13	O14	123.102	H9	C8	C13	109.248
N10	C13	O14	123.132	H11	N10	H12	119.022
H11	N10	C13	118.899	H12	N10	C13	122.072

All results from a given calculation for C₄H₉NO (Propanamide, 2-methyl-)

using model chemistry: B1B95/3-21G

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	-0.561
2	H	0.213
3	H	0.232
4	H	0.194
5	C	-0.564
6	H	0.196
7	H	0.224
8	C	-0.414
9	H	0.214
10	N	-0.788
11	H	0.331
12	H	0.325
13	C	0.696
14	O	-0.510
15	H	0.212

	x	y	z	Total
	0.415	3.166	-1.661	3.599
CHELPG
AIM
ESP

	x	y	z
x	7.592	0.318	0.008
y	0.318	7.235	-0.668
z	0.008	-0.668	5.650

<r²>	171.081
(<r²>)^1/2	13.080

All results from a given calculation for C4H9NO (Propanamide, 2-methyl-)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₄H₉NO (Propanamide, 2-methyl-)