return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: G4

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 G4
 hartrees
Energy at 0K-278.177771
Energy at 298.15K-278.172350
HF Energy-278.296146
Nuclear repulsion energy125.849980
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 B3LYP/6-31G(2df,p)
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 3031 2924 0.00      
2 Ag 1518 1465 0.00      
3 Ag 1458 1407 0.00      
4 Ag 1096 1057 0.00      
5 Ag 1076 1038 0.00      
6 Ag 461 445 0.00      
7 Au 3097 2989 69.41      
8 Au 1238 1195 3.69      
9 Au 812 784 0.05      
10 Au 124 120 9.92      
11 Bg 3070 2963 0.00      
12 Bg 1298 1253 0.00      
13 Bg 1189 1148 0.00      
14 Bu 3037 2930 67.20      
15 Bu 1530 1476 1.96      
16 Bu 1373 1325 14.90      
17 Bu 1106 1068 179.45      
18 Bu 273 264 14.73      

Unscaled Zero Point Vibrational Energy (zpe) 13393.6 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12924.9 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 B3LYP/6-31G(2df,p)
ABC
1.07050 0.12942 0.12076

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.422 0.633 0.000
C2 -0.422 -0.633 0.000
F3 -0.422 1.722 0.000
F4 0.422 -1.722 0.000
H5 1.059 0.668 0.891
H6 1.059 0.668 -0.891
H7 -1.059 -0.668 0.891
H8 -1.059 -0.668 -0.891

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.52201.37702.35491.09641.09642.16362.1636
C21.52202.35491.37702.16362.16361.09641.0964
F31.37702.35493.54492.02482.02482.62842.6284
F42.35491.37703.54492.62842.62842.02482.0248
H51.09642.16362.02482.62841.78272.50443.0741
H61.09642.16362.02482.62841.78273.07412.5044
H72.16361.09642.62842.02482.50443.07411.7827
H82.16361.09642.62842.02483.07412.50441.7827

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 108.847 C1 C2 H7 110.144
C1 C2 H8 110.144 C2 C1 F3 108.847
C2 C1 H5 110.144 C2 C1 H6 110.144
F3 C1 H5 109.474 F3 C1 H6 109.474
F4 C2 H7 109.474 F4 C2 H8 109.474
H5 C1 H6 108.747 H7 C2 H8 108.747
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.081      
2 C -0.081      
3 F -0.149      
4 F -0.149      
5 H 0.115      
6 H 0.115      
7 H 0.115      
8 H 0.115      


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


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


<r2> (average value of r2) Å2
<r2> 87.710
(<r2>)1/2 9.365

Conformer 2 (C2 gauche)

Jump to S1C1
Energy calculated at G4
 hartrees
Energy at 0K-6576.526703
Energy at 298.15K-6576.521394
HF Energy-278.297330
Nuclear repulsion energy128.111992
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 B3LYP/6-31G(2df,p)
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 3065 2958 23.99 90.99 0.75 0.86
2 A 3025 2919 37.03 167.77 0.03 0.06
3 A 1500 1448 0.65 2.15 0.59 0.75
4 A 1443 1393 13.82 4.19 0.69 0.81
5 A 1306 1260 1.99 17.01 0.71 0.83
6 A 1146 1106 30.72 1.57 0.17 0.29
7 A 1123 1084 54.59 3.28 0.74 0.85
8 A 879 849 17.37 6.25 0.25 0.39
9 A 319 308 0.29 0.21 0.34 0.51
10 A 144 139 2.68 0.03 0.75 0.86
11 B 3079 2971 53.40 13.09 0.75 0.86
12 B 3014 2909 15.57 36.63 0.75 0.86
13 B 1495 1443 7.35 12.81 0.75 0.86
14 B 1419 1369 10.49 1.37 0.75 0.86
15 B 1268 1224 5.63 4.72 0.75 0.86
16 B 1109 1070 40.38 2.74 0.75 0.86
17 B 914 882 33.84 3.29 0.75 0.86
18 B 494 477 12.89 0.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 13370.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12902.9 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 B3LYP/6-31G(2df,p)
ABC
0.57489 0.16979 0.14759

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.260 0.709 0.513
C2 -0.260 -0.709 0.513
F3 -0.260 1.408 -0.551
F4 0.260 -1.408 -0.551
H5 -0.031 1.208 1.448
H6 1.354 0.708 0.435
H7 0.031 -1.208 1.448
H8 -1.354 -0.708 0.435

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.51091.37572.37031.09831.09712.14512.1496
C21.51092.37031.37572.14512.14961.09831.0971
F31.37572.37032.86442.02222.01713.30552.5787
F42.37031.37572.86443.30552.57872.02222.0171
H51.09832.14512.02223.30551.78712.41652.5395
H61.09712.14962.01712.57871.78712.53953.0564
H72.14511.09833.30552.02222.41652.53951.7871
H82.14961.09712.57872.01712.53953.05641.7871

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 110.319 C1 C2 H7 109.590
C1 C2 H8 109.998 C2 C1 F3 110.319
C2 C1 H5 109.590 C2 C1 H6 109.998
F3 C1 H5 109.143 F3 C1 H6 108.790
F4 C2 H7 109.143 F4 C2 H8 108.790
H5 C1 H6 108.972 H7 C2 H8 108.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.066      
2 C -0.066      
3 F -0.153      
4 F -0.153      
5 H 0.103      
6 H 0.116      
7 H 0.103      
8 H 0.116      


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 2.328 2.328
CHELPG        
AIM        
ESP        


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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 78.869
(<r2>)1/2 8.881