Jump to
S1C2
Energy calculated at HF/6-31G(2df,p)
| hartrees |
Energy at 0K | -276.941348 |
Energy at 298.15K | |
HF Energy | -276.941348 |
Nuclear repulsion energy | 127.373224 |
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/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 |
3206 |
2903 |
0.00 |
186.03 |
0.09 |
0.17 |
2 |
Ag |
1650 |
1494 |
0.00 |
14.52 |
0.74 |
0.85 |
3 |
Ag |
1601 |
1449 |
0.00 |
1.73 |
0.39 |
0.56 |
4 |
Ag |
1201 |
1087 |
0.00 |
8.75 |
0.66 |
0.79 |
5 |
Ag |
1156 |
1047 |
0.00 |
8.72 |
0.24 |
0.39 |
6 |
Ag |
498 |
451 |
0.00 |
2.27 |
0.42 |
0.59 |
7 |
Au |
3274 |
2964 |
84.15 |
0.00 |
0.00 |
0.00 |
8 |
Au |
1352 |
1224 |
7.42 |
0.00 |
0.00 |
0.00 |
9 |
Au |
869 |
787 |
0.33 |
0.00 |
0.00 |
0.00 |
10 |
Au |
141 |
128 |
13.45 |
0.00 |
0.00 |
0.00 |
11 |
Bg |
3245 |
2939 |
0.00 |
113.69 |
0.75 |
0.86 |
12 |
Bg |
1407 |
1274 |
0.00 |
14.03 |
0.75 |
0.86 |
13 |
Bg |
1292 |
1169 |
0.00 |
2.72 |
0.75 |
0.86 |
14 |
Bu |
3209 |
2906 |
73.35 |
0.00 |
0.00 |
0.00 |
15 |
Bu |
1658 |
1501 |
2.89 |
0.00 |
0.00 |
0.00 |
16 |
Bu |
1488 |
1347 |
21.15 |
0.00 |
0.00 |
0.00 |
17 |
Bu |
1205 |
1091 |
243.17 |
0.00 |
0.00 |
0.00 |
18 |
Bu |
303 |
274 |
19.60 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 14376.2 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 13017.7 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.
Geometric Data calculated at HF/6-31G(2df,p)
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.419 |
0.631 |
0.000 |
C2 |
-0.419 |
-0.631 |
0.000 |
F3 |
-0.419 |
1.698 |
0.000 |
F4 |
0.419 |
-1.698 |
0.000 |
H5 |
1.047 |
0.672 |
0.882 |
H6 |
1.047 |
0.672 |
-0.882 |
H7 |
-1.047 |
-0.672 |
0.882 |
H8 |
-1.047 |
-0.672 |
-0.882 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5137 | 1.3566 | 2.3285 | 1.0838 | 1.0838 | 2.1499 | 2.1499 |
C2 | 1.5137 | | 2.3285 | 1.3566 | 2.1499 | 2.1499 | 1.0838 | 1.0838 | F3 | 1.3566 | 2.3285 | | 3.4976 | 1.9945 | 1.9945 | 2.6057 | 2.6057 | F4 | 2.3285 | 1.3566 | 3.4976 | | 2.6057 | 2.6057 | 1.9945 | 1.9945 | H5 | 1.0838 | 2.1499 | 1.9945 | 2.6057 | | 1.7647 | 2.4876 | 3.0500 | H6 | 1.0838 | 2.1499 | 1.9945 | 2.6057 | 1.7647 | | 3.0500 | 2.4876 | H7 | 2.1499 | 1.0838 | 2.6057 | 1.9945 | 2.4876 | 3.0500 | | 1.7647 | H8 | 2.1499 | 1.0838 | 2.6057 | 1.9945 | 3.0500 | 2.4876 | 1.7647 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
108.312 |
|
C1 |
C2 |
H7 |
110.630 |
C1 |
C2 |
H8 |
110.630 |
|
C2 |
C1 |
F3 |
108.312 |
C2 |
C1 |
H5 |
110.630 |
|
C2 |
C1 |
H6 |
110.630 |
F3 |
C1 |
H5 |
109.120 |
|
F3 |
C1 |
H6 |
109.120 |
F4 |
C2 |
H7 |
109.120 |
|
F4 |
C2 |
H8 |
109.120 |
H5 |
C1 |
H6 |
108.998 |
|
H7 |
C2 |
H8 |
108.998 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.010 |
|
|
|
2 |
C |
0.010 |
|
|
|
3 |
F |
-0.280 |
|
|
|
4 |
F |
-0.280 |
|
|
|
5 |
H |
0.135 |
|
|
|
6 |
H |
0.135 |
|
|
|
7 |
H |
0.135 |
|
|
|
8 |
H |
0.135 |
|
|
|
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 |
-21.677 |
2.935 |
0.000 |
y |
2.935 |
-28.606 |
0.000 |
z |
0.000 |
0.000 |
-21.138 |
|
Traceless |
| x | y | z |
x |
3.195 |
2.935 |
0.000 |
y |
2.935 |
-7.198 |
0.000 |
z |
0.000 |
0.000 |
4.003 |
|
Polar |
3z2-r2 | 8.007 |
x2-y2 | 6.928 |
xy | 2.935 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.528 |
0.055 |
0.000 |
y |
0.055 |
3.501 |
0.000 |
z |
0.000 |
0.000 |
3.434 |
<r2> (average value of r
2) Å
2
<r2> |
86.095 |
(<r2>)1/2 |
9.279 |
Jump to
S1C1
Energy calculated at HF/6-31G(2df,p)
| hartrees |
Energy at 0K | -276.941306 |
Energy at 298.15K | |
HF Energy | -276.941306 |
Nuclear repulsion energy | 129.636619 |
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/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 |
3242 |
2936 |
29.45 |
85.88 |
0.75 |
0.86 |
2 |
A |
3203 |
2900 |
39.94 |
160.64 |
0.03 |
0.07 |
3 |
A |
1631 |
1476 |
0.05 |
2.17 |
0.74 |
0.85 |
4 |
A |
1589 |
1439 |
19.75 |
2.00 |
0.33 |
0.49 |
5 |
A |
1416 |
1282 |
3.75 |
14.30 |
0.71 |
0.83 |
6 |
A |
1249 |
1131 |
56.74 |
2.08 |
0.26 |
0.41 |
7 |
A |
1225 |
1109 |
53.14 |
4.04 |
0.67 |
0.80 |
8 |
A |
945 |
856 |
24.03 |
7.41 |
0.21 |
0.34 |
9 |
A |
343 |
310 |
0.27 |
0.17 |
0.27 |
0.42 |
10 |
A |
154 |
139 |
3.73 |
0.02 |
0.75 |
0.86 |
11 |
B |
3257 |
2950 |
66.49 |
12.42 |
0.75 |
0.86 |
12 |
B |
3188 |
2886 |
20.27 |
36.78 |
0.75 |
0.86 |
13 |
B |
1627 |
1474 |
5.46 |
10.54 |
0.75 |
0.86 |
14 |
B |
1542 |
1396 |
15.37 |
0.72 |
0.75 |
0.86 |
15 |
B |
1379 |
1249 |
9.05 |
4.09 |
0.75 |
0.86 |
16 |
B |
1213 |
1098 |
49.66 |
3.10 |
0.75 |
0.86 |
17 |
B |
992 |
899 |
45.22 |
2.80 |
0.75 |
0.86 |
18 |
B |
539 |
488 |
17.82 |
0.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14366.5 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 13008.8 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.
Geometric Data calculated at HF/6-31G(2df,p)
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.256 |
0.708 |
0.509 |
C2 |
-0.256 |
-0.708 |
0.509 |
F3 |
-0.256 |
1.388 |
-0.546 |
F4 |
0.256 |
-1.388 |
-0.546 |
H5 |
-0.043 |
1.206 |
1.425 |
H6 |
1.338 |
0.716 |
0.433 |
H7 |
0.043 |
-1.206 |
1.425 |
H8 |
-1.338 |
-0.716 |
0.433 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5051 | 1.3553 | 2.3463 | 1.0856 | 1.0843 | 2.1327 | 2.1383 |
C2 | 1.5051 | | 2.3463 | 1.3553 | 2.1327 | 2.1383 | 1.0856 | 1.0843 | F3 | 1.3553 | 2.3463 | | 2.8238 | 1.9907 | 1.9876 | 3.2720 | 2.5607 | F4 | 2.3463 | 1.3553 | 2.8238 | | 3.2720 | 2.5607 | 1.9907 | 1.9876 | H5 | 1.0856 | 2.1327 | 1.9907 | 3.2720 | | 1.7694 | 2.4138 | 2.5207 | H6 | 1.0843 | 2.1383 | 1.9876 | 2.5607 | 1.7694 | | 2.5207 | 3.0344 | H7 | 2.1327 | 1.0856 | 3.2720 | 1.9907 | 2.4138 | 2.5207 | | 1.7694 | H8 | 2.1383 | 1.0843 | 2.5607 | 1.9876 | 2.5207 | 3.0344 | 1.7694 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
110.112 |
|
C1 |
C2 |
H7 |
109.756 |
C1 |
C2 |
H8 |
110.281 |
|
C2 |
C1 |
F3 |
110.112 |
C2 |
C1 |
H5 |
109.756 |
|
C2 |
C1 |
H6 |
110.281 |
F3 |
C1 |
H5 |
108.786 |
|
F3 |
C1 |
H6 |
108.612 |
F4 |
C2 |
H7 |
108.786 |
|
F4 |
C2 |
H8 |
108.612 |
H5 |
C1 |
H6 |
109.263 |
|
H7 |
C2 |
H8 |
109.263 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.021 |
|
|
|
2 |
C |
0.021 |
|
|
|
3 |
F |
-0.281 |
|
|
|
4 |
F |
-0.281 |
|
|
|
5 |
H |
0.123 |
|
|
|
6 |
H |
0.137 |
|
|
|
7 |
H |
0.123 |
|
|
|
8 |
H |
0.137 |
|
|
|
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 |
2.679 |
2.679 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.306 |
1.541 |
0.000 |
y |
1.541 |
-25.572 |
0.000 |
z |
0.000 |
0.000 |
-21.993 |
|
Traceless |
| x | y | z |
x |
2.476 |
1.541 |
0.000 |
y |
1.541 |
-3.922 |
0.000 |
z |
0.000 |
0.000 |
1.446 |
|
Polar |
3z2-r2 | 2.892 |
x2-y2 | 4.266 |
xy | 1.541 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.467 |
0.036 |
0.000 |
y |
0.036 |
3.569 |
0.000 |
z |
0.000 |
0.000 |
3.484 |
<r2> (average value of r
2) Å
2
<r2> |
77.433 |
(<r2>)1/2 |
8.800 |