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	yes	C1	¹A
1	2	no	Cs	¹A^'

	hartrees
Energy at 0K	-85.046295
Energy at 298.15K
HF Energy	-84.318185
Nuclear repulsion energy	107.696831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3234	3070	32.44	32.43	0.71	0.83
2	A	3198	3037	32.07	79.63	0.29	0.45
3	A	3147	2987	26.09	104.61	0.08	0.15
4	A	1528	1451	8.83	6.67	0.72	0.83
5	A	1495	1419	10.35	1.78	0.72	0.84
6	A	1421	1349	25.27	3.41	0.74	0.85
7	A	1356	1287	22.83	2.70	0.67	0.80
8	A	1276	1211	11.68	8.95	0.72	0.83
9	A	1178	1118	75.15	6.97	0.75	0.86
10	A	1156	1097	30.77	2.35	0.25	0.40
11	A	1115	1059	245.09	1.62	0.42	0.59
12	A	1089	1034	44.81	8.56	0.41	0.58
13	A	925	878	41.79	5.91	0.32	0.48
14	A	571	542	4.62	2.45	0.35	0.52
15	A	471	447	21.55	0.75	0.73	0.84
16	A	422	401	5.85	1.74	0.55	0.71
17	A	243	230	9.92	0.09	0.57	0.73
18	A	118	112	10.36	0.04	0.67	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	-0.594	-0.301
C2	0.469	0.022	0.335
F3	-1.901	0.110	0.162
F4	1.546	-0.776	-0.002
F5	0.696	1.274	-0.187
H6	-0.729	-0.501	-1.398
H7	-0.878	-1.648	0.006
H8	0.420	0.108	1.431

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5325	1.4011	2.3549	2.3847	1.1015	1.1016	2.2231
C2	1.5325		2.3778	1.3822	1.3751	2.1694	2.1699	1.1012
F3	1.4011	2.3778		3.5635	2.8670	2.0447	2.0404	2.6459
F4	2.3549	1.3822	3.5635		2.2264	2.6830	2.5766	2.0259
F5	2.3847	1.3751	2.8670	2.2264		2.5775	3.3240	2.0129
H6	1.1015	2.1694	2.0447	2.6830	2.5775		1.8185	3.1134
H7	1.1016	2.1699	2.0404	2.5766	3.3240	1.8185		2.6082
H8	2.2231	1.1012	2.6459	2.0259	2.0129	3.1134	2.6082

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)

using model chemistry: MP2/CEP-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

	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	C2	F4	107.681	C1	C2	F5	110.087
C1	C2	H8	114.150	C2	C1	F3	108.215
C2	C1	H6	109.819	C2	C1	H7	109.851
F3	C1	H6	108.990	F3	C1	H7	108.632
F4	C2	F5	107.692	F4	C2	H8	108.800
F5	C2	H8	108.241	H6	C1	H7	111.266

	hartrees
Energy at 0K	-85.043555
Energy at 298.15K
HF Energy	-84.315436
Nuclear repulsion energy	109.249440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3163	3003	70.21	92.15	0.13	0.24
2	A'	3134	2975	19.53	88.10	0.15	0.27
3	A'	1524	1447	9.46	5.05	0.73	0.84
4	A'	1471	1397	23.24	2.27	0.59	0.75
5	A'	1431	1359	26.96	3.02	0.74	0.85
6	A'	1197	1136	111.92	6.87	0.40	0.57
7	A'	1107	1051	24.89	3.45	0.74	0.85
8	A'	889	844	38.87	8.64	0.12	0.21
9	A'	753	715	54.86	3.26	0.58	0.73
10	A'	507	482	13.02	1.71	0.74	0.85
11	A'	235	223	2.13	0.23	0.52	0.68
12	A"	3215	3052	27.23	46.53	0.75	0.86
13	A"	1413	1341	33.50	0.98	0.75	0.86
14	A"	1288	1223	16.73	15.19	0.75	0.86
15	A"	1154	1096	120.20	1.19	0.75	0.86
16	A"	970	921	75.58	4.60	0.75	0.86
17	A"	366	347	0.20	0.31	0.75	0.86
18	A"	115	109	2.55	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.753	-0.843	0.000
C2	0.363	0.639	0.000
F3	-0.393	-1.638	0.000
F4	-0.393	0.934	1.111
F5	-0.393	0.934	-1.111
H6	1.337	-1.067	-0.908
H7	1.337	-1.067	0.908
H8	1.248	1.300	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5324	1.3949	2.3889	2.3889	1.1029	1.1029	2.2001
C2	1.5324		2.3991	1.3764	1.3764	2.1641	2.1641	1.1047
F3	1.3949	2.3991		2.8016	2.8016	2.0363	2.0363	3.3656
F4	2.3889	1.3764	2.8016		2.2228	3.3282	2.6532	2.0155
F5	2.3889	1.3764	2.8016	2.2228		2.6532	3.3282	2.0155
H6	1.1029	2.1641	2.0363	3.3282	2.6532		1.8163	2.5373
H7	1.1029	2.1641	2.0363	2.6532	3.3282	1.8163		2.5373
H8	2.2001	1.1047	3.3656	2.0155	2.0155	2.5373	2.5373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.311	C1	C2	F5	110.311
C1	C2	H8	112.065	C2	C1	F3	109.994
C2	C1	H6	109.331	C2	C1	H7	109.331
F3	C1	H6	108.657	F3	C1	H7	108.657
F4	C2	F5	107.704	F4	C2	H8	108.156
F5	C2	H8	108.156	H6	C1	H7	110.859

All results from a given calculation for CHF2CH2F (Ethane, 1,1,2-trifluoro)

using model chemistry: MP2/CEP-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)