CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H anti	¹A_g
1	2	yes	C2 gauche	¹A

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-277.040819
Energy at 298.15K
HF Energy	-277.040819
Nuclear repulsion energy	127.153959

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/daug-cc-pVTZ

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_g	3208	2902	0.00	237.66	0.06	0.10
2	A_g	1646	1489	0.00	5.98	0.75	0.86
3	A_g	1589	1437	0.00	2.54	0.32	0.48
4	A_g	1179	1066	0.00	9.11	0.73	0.84
5	A_g	1154	1044	0.00	8.45	0.14	0.25
6	A_g	497	449	0.00	2.31	0.32	0.49
7	A_u	3273	2961	63.37	0.00	0.00	0.00
8	A_u	1349	1221	8.36	0.00	0.00	0.00
9	A_u	874	790	0.09	0.00	0.00	0.00
10	A_u	137	124	15.43	0.00	0.00	0.00
11	B_g	3245	2935	0.00	100.15	0.75	0.86
12	B_g	1410	1275	0.00	6.44	0.75	0.86
13	B_g	1283	1160	0.00	1.01	0.75	0.86
14	B_u	3212	2905	70.41	0.00	0.00	0.00
15	B_u	1652	1494	4.23	0.00	0.00	0.00
16	B_u	1483	1341	14.14	0.00	0.00	0.00
17	B_u	1177	1064	283.31	0.00	0.00	0.00
18	B_u	312	282	22.63	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14338.6 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 12970.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/daug-cc-pVTZ

A	B	C
1.08848	0.13218	0.12328

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.420	0.629	0.000
C2	-0.420	-0.629	0.000
F3	-0.420	1.702	0.000
F4	0.420	-1.702	0.000
H5	1.042	0.678	0.882
H6	1.042	0.678	-0.882
H7	-1.042	-0.678	0.882
H8	-1.042	-0.678	-0.882

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5119	1.3631	2.3309	1.0810	1.0810	2.1501	2.1501
C2	1.5119		2.3309	1.3631	2.1501	2.1501	1.0810	1.0810
F3	1.3631	2.3309		3.5066	1.9917	1.9917	2.6134	2.6134
F4	2.3309	1.3631	3.5066		2.6134	2.6134	1.9917	1.9917
H5	1.0810	2.1501	1.9917	2.6134		1.7649	2.4865	3.0492
H6	1.0810	2.1501	1.9917	2.6134	1.7649		3.0492	2.4865
H7	2.1501	1.0810	2.6134	1.9917	2.4865	3.0492		1.7649
H8	2.1501	1.0810	2.6134	1.9917	3.0492	2.4865	1.7649

picture of 1,2-difluoroethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.227	C1	C2	H7	110.949
C1	C2	H8	110.949	C2	C1	F3	108.227
C2	C1	H5	110.949	C2	C1	H6	110.949
F3	C1	H5	108.604	F3	C1	H6	108.604
F4	C2	H7	108.604	F4	C2	H8	108.604
H5	C1	H6	109.438	H7	C2	H8	109.438

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.044
2	C	-0.044
3	F	-0.954
4	F	-0.954
5	H	0.499
6	H	0.499
7	H	0.499
8	H	0.499

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.051	3.427	0.000
y	3.427	-29.617	0.000
z	0.000	0.000	-21.318

Traceless
	x	y	z
x	3.416	3.427	0.000
y	3.427	-7.933	0.000
z	0.000	0.000	4.517

Polar
3z²-r²	9.033
x²-y²	7.566
xy	3.427
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.988	-0.014	0.000
y	-0.014	4.123	0.000
z	0.000	0.000	3.715

<r²> (average value of r²) Å²

<r²>	86.682
(<r²>)^1/2	9.310

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-277.041418
Energy at 298.15K
HF Energy	-277.041418
Nuclear repulsion energy	129.245928

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/daug-cc-pVTZ

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	3241	2932	21.54	76.77	0.75	0.85
2	A	3204	2898	45.34	217.40	0.02	0.04
3	A	1623	1469	0.78	1.14	0.75	0.86
4	A	1579	1429	14.66	1.41	0.06	0.12
5	A	1416	1281	5.74	7.20	0.66	0.79
6	A	1235	1117	37.89	1.95	0.10	0.18
7	A	1216	1100	85.74	3.56	0.73	0.85
8	A	939	849	27.93	7.28	0.14	0.24
9	A	347	314	0.29	0.30	0.27	0.42
10	A	160	145	4.36	0.07	0.75	0.86
11	B	3256	2945	51.81	10.02	0.75	0.86
12	B	3190	2885	12.14	31.86	0.75	0.86
13	B	1621	1466	7.50	5.30	0.75	0.86
14	B	1532	1386	12.01	0.01	0.75	0.86
15	B	1376	1245	10.85	1.96	0.75	0.86
16	B	1197	1083	64.23	3.71	0.75	0.86
17	B	989	895	55.37	2.28	0.75	0.86
18	B	543	491	20.54	0.37	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14332.5 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 12965.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/daug-cc-pVTZ

A	B	C
0.59442	0.17062	0.14927

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.260	0.705	0.504
C2	-0.260	-0.705	0.504
F3	-0.260	1.406	-0.540
F4	0.260	-1.406	-0.540
H5	-0.030	1.199	1.422
H6	1.338	0.714	0.412
H7	0.030	-1.199	1.422
H8	-1.338	-0.714	0.412

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5025	1.3611	2.3549	1.0830	1.0815	2.1265	2.1391
C2	1.5025		2.3549	1.3611	2.1265	2.1391	1.0830	1.0815
F3	1.3611	2.3549		2.8604	1.9864	1.9850	3.2747	2.5618
F4	2.3549	1.3611	2.8604		3.2747	2.5618	1.9864	1.9850
H5	1.0830	2.1265	1.9864	3.2747		1.7688	2.3995	2.5280
H6	1.0815	2.1391	1.9850	2.5618	1.7688		2.5280	3.0330
H7	2.1265	1.0830	3.2747	1.9864	2.3995	2.5280		1.7688
H8	2.1391	1.0815	2.5618	1.9850	2.5280	3.0330	1.7688

picture of 1,2-difluoroethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.545	C1	C2	H7	109.597
C1	C2	H8	110.691	C2	C1	F3	110.545
C2	C1	H5	109.597	C2	C1	H6	110.691
F3	C1	H5	108.190	F3	C1	H6	108.164
F4	C2	H7	108.190	F4	C2	H8	108.164
H5	C1	H6	109.604	H7	C2	H8	109.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	C	-0.178
3	F	-0.932
4	F	-0.932
5	H	0.697
6	H	0.413
7	H	0.697
8	H	0.413

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	2.889	2.889
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.579	1.807	0.000
y	1.807	-26.254	0.000
z	0.000	0.000	-22.434

Traceless
	x	y	z
x	2.764	1.807	0.000
y	1.807	-4.247	0.000
z	0.000	0.000	1.483

Polar
3z²-r²	2.966
x²-y²	4.674
xy	1.807
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.823	0.036	0.000
y	0.036	4.087	0.000
z	0.000	0.000	3.947

<r²> (average value of r²) Å²

<r²>	78.375
(<r²>)^1/2	8.853

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	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

All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)