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

using model chemistry: B2PLYP/cc-pVTZ

19 10 17 12 22

States and conformations

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

Conformer 1 (C2H anti)

Jump to S1C2
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-278.216342
Energy at 298.15K-278.221373
HF Energy-277.946165
Nuclear repulsion energy125.763868
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 B2PLYP/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 Ag 3076 2951 0.00      
2 Ag 1532 1470 0.00      
3 Ag 1463 1404 0.00      
4 Ag 1099 1054 0.00      
5 Ag 1071 1028 0.00      
6 Ag 461 442 0.00      
7 Au 3149 3021 49.30      
8 Au 1245 1195 4.06      
9 Au 824 791 0.02      
10 Au 119 114 12.88      
11 Bg 3123 2996 0.00      
12 Bg 1314 1261 0.00      
13 Bg 1189 1141 0.00      
14 Bu 3083 2958 57.15      
15 Bu 1544 1481 2.49      
16 Bu 1376 1320 7.84      
17 Bu 1081 1037 200.14      
18 Bu 280 269 19.02      

Unscaled Zero Point Vibrational Energy (zpe) 13513.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12965.0 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 B2PLYP/cc-pVTZ
ABC
1.07260 0.12926 0.12062

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.421 0.630 0.000
C2 -0.421 -0.630 0.000
F3 -0.421 1.728 0.000
F4 0.421 -1.728 0.000
H5 1.051 0.665 0.888
H6 1.051 0.665 -0.888
H7 -1.051 -0.665 0.888
H8 -1.051 -0.665 -0.888

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.51531.38382.35741.08921.08922.15242.1524
C21.51532.35741.38382.15242.15241.08921.0892
F31.38382.35743.55652.02132.02132.62862.6286
F42.35741.38383.55652.62862.62862.02132.0213
H51.08922.15242.02132.62861.77572.48773.0564
H61.08922.15242.02132.62861.77573.05642.4877
H72.15241.08922.62862.02132.48773.05641.7757
H82.15241.08922.62862.02133.05642.48771.7757

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 108.726 C1 C2 H7 110.387
C1 C2 H8 110.387 C2 C1 F3 108.726
C2 C1 H5 110.387 C2 C1 H6 110.387
F3 C1 H5 109.058 F3 C1 H6 109.058
F4 C2 H7 109.058 F4 C2 H8 109.058
H5 C1 H6 109.198 H7 C2 H8 109.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.132      
2 C 0.132      
3 F -0.276      
4 F -0.276      
5 H 0.072      
6 H 0.072      
7 H 0.072      
8 H 0.072      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.944 -0.009 0.000
y -0.009 4.055 0.000
z 0.000 0.000 3.639


<r2> (average value of r2) Å2
<r2> 88.138
(<r2>)1/2 9.388

Conformer 2 (C2 gauche)

Jump to S1C1
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-278.217567
Energy at 298.15K 
HF Energy-277.947105
Nuclear repulsion energy127.850661
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 B2PLYP/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 3117 2991 15.57 92.72 0.74 0.85
2 A 3069 2944 38.69 208.88 0.02 0.04
3 A 1507 1446 0.30 1.53 0.69 0.82
4 A 1453 1394 11.78 2.65 0.25 0.41
5 A 1316 1263 2.07 11.98 0.69 0.82
6 A 1141 1095 0.74 0.97 0.05 0.10
7 A 1125 1080 86.48 3.55 0.74 0.85
8 A 881 845 24.97 5.16 0.21 0.34
9 A 326 313 0.33 0.39 0.41 0.58
10 A 151 144 3.63 0.10 0.75 0.86
11 B 3130 3003 37.29 12.28 0.75 0.86
12 B 3059 2935 9.89 36.49 0.75 0.86
13 B 1505 1444 7.34 9.22 0.75 0.86
14 B 1421 1363 7.69 0.25 0.75 0.86
15 B 1274 1223 5.98 3.30 0.75 0.86
16 B 1098 1054 46.76 3.28 0.75 0.86
17 B 916 879 43.94 2.95 0.75 0.86
18 B 501 480 16.28 0.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 13495.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12947.6 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 B2PLYP/cc-pVTZ
ABC
0.58106 0.16698 0.14619

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.267 0.701 0.510
C2 -0.267 -0.701 0.510
F3 -0.267 1.425 -0.545
F4 0.267 -1.425 -0.545
H5 -0.012 1.198 1.440
H6 1.351 0.698 0.407
H7 0.012 -1.198 1.440
H8 -1.351 -0.698 0.407

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.50081.38572.37371.09111.08932.13032.1416
C21.50082.37371.38572.13032.14161.09111.0893
F31.38572.37372.90002.01452.01283.30142.5672
F42.37371.38572.90003.30142.56722.01452.0128
H51.09112.13032.01453.30141.78202.39552.5409
H61.08932.14162.01282.56721.78202.54093.0416
H72.13031.09113.30142.01452.39552.54091.7820
H82.14161.08932.56722.01282.54093.04161.7820

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 110.580 C1 C2 H7 109.540
C1 C2 H8 110.550 C2 C1 F3 110.580
C2 C1 H5 109.540 C2 C1 H6 110.550
F3 C1 H5 108.262 F3 C1 H6 108.230
F4 C2 H7 108.262 F4 C2 H8 108.230
H5 C1 H6 109.634 H7 C2 H8 109.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.106      
2 C 0.106      
3 F -0.242      
4 F -0.242      
5 H 0.061      
6 H 0.076      
7 H 0.061      
8 H 0.076      


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 2.626 2.626
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.789 1.581 0.000
y 1.581 -26.181 0.000
z 0.000 0.000 -22.378
Traceless
 xyz
x 2.490 1.581 0.000
y 1.581 -4.098 0.000
z 0.000 0.000 1.608
Polar
3z2-r23.215
x2-y24.392
xy1.581
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.777 0.055 0.000
y 0.055 4.056 0.000
z 0.000 0.000 3.903


<r2> (average value of r2) Å2
<r2> 79.687
(<r2>)1/2 8.927