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

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-246.595753
Energy at 298.15K	-246.601236
HF Energy	-245.803680
Nuclear repulsion energy	156.413809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3050	17.60
2	A'	3070	2902	57.79
3	A'	3064	2897	24.61
4	A'	2345	2217	1.38
5	A'	1563	1478	1.94
6	A'	1550	1465	6.53
7	A'	1517	1434	0.58
8	A'	1445	1366	49.69
9	A'	1253	1185	57.49
10	A'	1180	1116	120.88
11	A'	1008	953	34.00
12	A'	964	911	10.02
13	A'	533	504	0.85
14	A'	378	357	1.67
15	A'	176	166	2.22
16	A"	3134	2963	43.35
17	A"	3107	2938	28.60
18	A"	1536	1452	6.77
19	A"	1279	1209	3.52
20	A"	1200	1134	5.65
21	A"	1054	996	3.16
22	A"	338	320	1.48
23	A"	217	205	5.00
24	A"	76	72	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-2.143	-0.352	0.000
O2	-0.740	-0.605	0.000
C3	0.000	0.599	0.000
C4	1.438	0.264	0.000
N5	2.584	0.040	0.000
H6	-2.629	-1.323	0.000
H7	-2.439	0.208	0.893
H8	-2.439	0.208	-0.893
H9	-0.219	1.203	-0.889
H10	-0.219	1.203	0.889

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4254	2.3440	3.6333	4.7432	1.0866	1.0949	1.0949	2.6284	2.6284
O2	1.4254		1.4129	2.3448	3.3862	2.0212	2.0845	2.0845	2.0809	2.0809
C3	2.3440	1.4129		1.4766	2.6441	3.2568	2.6267	2.6267	1.0966	1.0966
C4	3.6333	2.3448	1.4766		1.1679	4.3658	3.9790	3.9790	2.1017	2.1017
N5	4.7432	3.3862	2.6441	1.1679		5.3887	5.1048	5.1048	3.1622	3.1622
H6	1.0866	2.0212	3.2568	4.3658	5.3887		1.7828	1.7828	3.6031	3.6031
H7	1.0949	2.0845	2.6267	3.9790	5.1048	1.7828		1.7868	3.0158	2.4331
H8	1.0949	2.0845	2.6267	3.9790	5.1048	1.7828	1.7868		2.4331	3.0158
H9	2.6284	2.0809	1.0966	2.1017	3.1622	3.6031	3.0158	2.4331		1.7771
H10	2.6284	2.0809	1.0966	2.1017	3.1622	3.6031	2.4331	3.0158	1.7771

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: QCISD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.345	O2	C1	H6	106.362
O2	C1	H7	110.916	O2	C1	H8	110.916
O2	C3	C4	108.459	O2	C3	H9	111.410
O2	C3	H10	111.410	C3	C4	N5	177.926
C4	C3	H9	108.621	C4	C3	H10	108.621
H6	C1	H7	109.619	H6	C1	H8	109.619
H7	C1	H8	109.360	H9	C3	H10	108.247

	hartrees
Energy at 0K	-246.598152
Energy at 298.15K	-246.603790
HF Energy	-245.805460
Nuclear repulsion energy	159.322616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3051	18.32
2	A	3195	3020	5.17
3	A	3151	2979	34.57
4	A	3086	2917	31.16
5	A	3076	2908	39.78
6	A	2331	2203	1.77
7	A	1556	1471	8.53
8	A	1541	1457	6.06
9	A	1532	1448	2.22
10	A	1517	1435	0.43
11	A	1422	1344	23.59
12	A	1333	1261	6.72
13	A	1245	1177	57.57
14	A	1205	1139	11.72
15	A	1180	1116	91.15
16	A	1053	996	7.43
17	A	959	906	37.20
18	A	910	860	20.29
19	A	590	558	1.94
20	A	393	372	3.05
21	A	341	322	0.99
22	A	253	239	11.72
23	A	173	164	4.23
24	A	117	111	9.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.559	-0.785	0.137
O2	1.090	0.437	-0.435
C3	-0.057	0.941	0.210
C4	-1.242	0.057	0.034
N5	-2.171	-0.640	-0.096
H6	2.477	-1.032	-0.390
H7	0.830	-1.589	0.002
H8	1.769	-0.656	1.204
H9	-0.272	1.910	-0.237
H10	0.111	1.076	1.285

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4289	2.3663	2.9272	3.7399	1.0865	1.0931	1.0948	3.2802	2.6228
O2	1.4289		1.4091	2.4087	3.4503	2.0211	2.0886	2.0839	2.0159	2.0795
C3	2.3663	1.4091		1.4890	2.6573	3.2673	2.6893	2.6222	1.0886	1.0962
C4	2.9272	2.4087	1.4890		1.1684	3.8985	2.6469	3.3087	2.1089	2.1055
N5	3.7399	3.4503	2.6573	1.1684		4.6732	3.1489	4.1489	3.1823	3.1713
H6	1.0865	2.0211	3.2673	3.8985	4.6732		1.7817	1.7833	4.0297	3.5841
H7	1.0931	2.0886	2.6893	2.6469	3.1489	1.7817		1.7873	3.6764	3.0435
H8	1.0948	2.0839	2.6222	3.3087	4.1489	1.7833	1.7873		3.5821	2.3995
H9	3.2802	2.0159	1.0886	2.1089	3.1823	4.0297	3.6764	3.5821		1.7777
H10	2.6228	2.0795	1.0962	2.1055	3.1713	3.5841	3.0435	2.3995	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.974	O2	C1	H6	106.129
O2	C1	H7	111.121	O2	C1	H8	110.625
O2	C3	C4	112.405	O2	C3	H9	106.930
O2	C3	H10	111.594	C3	C4	N5	179.564
C4	C3	H9	108.814	C4	C3	H10	108.106
H6	C1	H7	109.660	H6	C1	H8	109.684
H7	C1	H8	109.562	H9	C3	H10	108.912

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: QCISD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)