Jump to
S1C2
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -277.610594 |
Energy at 298.15K | -277.615660 |
HF Energy | -276.944085 |
Nuclear repulsion energy | 125.465082 |
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 MP3=FULL/6-31+G**
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 |
3174 |
2956 |
0.00 |
|
|
|
2 |
Ag |
1578 |
1470 |
0.00 |
|
|
|
3 |
Ag |
1502 |
1399 |
0.00 |
|
|
|
4 |
Ag |
1133 |
1056 |
0.00 |
|
|
|
5 |
Ag |
1098 |
1023 |
0.00 |
|
|
|
6 |
Ag |
467 |
435 |
0.00 |
|
|
|
7 |
Au |
3255 |
3032 |
40.95 |
|
|
|
8 |
Au |
1265 |
1178 |
5.60 |
|
|
|
9 |
Au |
834 |
777 |
0.15 |
|
|
|
10 |
Au |
126 |
117 |
16.68 |
|
|
|
11 |
Bg |
3232 |
3011 |
0.00 |
|
|
|
12 |
Bg |
1333 |
1242 |
0.00 |
|
|
|
13 |
Bg |
1207 |
1125 |
0.00 |
|
|
|
14 |
Bu |
3178 |
2960 |
49.56 |
|
|
|
15 |
Bu |
1584 |
1476 |
2.54 |
|
|
|
16 |
Bu |
1393 |
1297 |
15.85 |
|
|
|
17 |
Bu |
1107 |
1031 |
217.79 |
|
|
|
18 |
Bu |
289 |
269 |
24.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13876.7 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 12927.5 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 MP3=FULL/6-31+G**
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.425 |
0.629 |
0.000 |
C2 |
-0.425 |
-0.629 |
0.000 |
F3 |
-0.425 |
1.729 |
0.000 |
F4 |
0.425 |
-1.729 |
0.000 |
H5 |
1.051 |
0.670 |
0.889 |
H6 |
1.051 |
0.670 |
-0.889 |
H7 |
-1.051 |
-0.670 |
0.889 |
H8 |
-1.051 |
-0.670 |
-0.889 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5172 | 1.3896 | 2.3574 | 1.0882 | 1.0882 | 2.1574 | 2.1574 |
C2 | 1.5172 | | 2.3574 | 1.3896 | 2.1574 | 2.1574 | 1.0882 | 1.0882 | F3 | 1.3896 | 2.3574 | | 3.5602 | 2.0219 | 2.0219 | 2.6338 | 2.6338 | F4 | 2.3574 | 1.3896 | 3.5602 | | 2.6338 | 2.6338 | 2.0219 | 2.0219 | H5 | 1.0882 | 2.1574 | 2.0219 | 2.6338 | | 1.7771 | 2.4935 | 3.0620 | H6 | 1.0882 | 2.1574 | 2.0219 | 2.6338 | 1.7771 | | 3.0620 | 2.4935 | H7 | 2.1574 | 1.0882 | 2.6338 | 2.0219 | 2.4935 | 3.0620 | | 1.7771 | H8 | 2.1574 | 1.0882 | 2.6338 | 2.0219 | 3.0620 | 2.4935 | 1.7771 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
108.310 |
|
C1 |
C2 |
H7 |
110.726 |
C1 |
C2 |
H8 |
110.726 |
|
C2 |
C1 |
F3 |
108.310 |
C2 |
C1 |
H5 |
110.726 |
|
C2 |
C1 |
H6 |
110.726 |
F3 |
C1 |
H5 |
108.771 |
|
F3 |
C1 |
H6 |
108.771 |
F4 |
C2 |
H7 |
108.771 |
|
F4 |
C2 |
H8 |
108.771 |
H5 |
C1 |
H6 |
109.485 |
|
H7 |
C2 |
H8 |
109.485 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -277.611154 |
Energy at 298.15K | -277.616340 |
HF Energy | -276.943887 |
Nuclear repulsion energy | 127.674709 |
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 MP3=FULL/6-31+G**
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 |
3223 |
3003 |
11.45 |
|
|
|
2 |
A |
3164 |
2947 |
36.08 |
|
|
|
3 |
A |
1554 |
1448 |
0.33 |
|
|
|
4 |
A |
1492 |
1390 |
18.20 |
|
|
|
5 |
A |
1334 |
1243 |
2.63 |
|
|
|
6 |
A |
1167 |
1087 |
7.66 |
|
|
|
7 |
A |
1158 |
1079 |
78.04 |
|
|
|
8 |
A |
904 |
842 |
29.94 |
|
|
|
9 |
A |
330 |
307 |
0.34 |
|
|
|
10 |
A |
152 |
142 |
4.52 |
|
|
|
11 |
B |
3235 |
3014 |
30.92 |
|
|
|
12 |
B |
3154 |
2939 |
9.36 |
|
|
|
13 |
B |
1551 |
1445 |
6.31 |
|
|
|
14 |
B |
1446 |
1347 |
15.36 |
|
|
|
15 |
B |
1291 |
1203 |
6.22 |
|
|
|
16 |
B |
1125 |
1048 |
49.99 |
|
|
|
17 |
B |
931 |
868 |
43.51 |
|
|
|
18 |
B |
509 |
474 |
19.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13859.8 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 12911.7 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 MP3=FULL/6-31+G**
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.263 |
0.706 |
0.518 |
C2 |
-0.263 |
-0.706 |
0.518 |
F3 |
-0.263 |
1.415 |
-0.553 |
F4 |
0.263 |
-1.415 |
-0.553 |
H5 |
-0.028 |
1.209 |
1.440 |
H6 |
1.348 |
0.706 |
0.428 |
H7 |
0.028 |
-1.209 |
1.440 |
H8 |
-1.348 |
-0.706 |
0.428 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5068 | 1.3872 | 2.3753 | 1.0904 | 1.0887 | 2.1387 | 2.1440 |
C2 | 1.5068 | | 2.3753 | 1.3872 | 2.1387 | 2.1440 | 1.0904 | 1.0887 | F3 | 1.3872 | 2.3753 | | 2.8775 | 2.0170 | 2.0147 | 3.3075 | 2.5756 | F4 | 2.3753 | 1.3872 | 2.8775 | | 3.3075 | 2.5756 | 2.0170 | 2.0147 | H5 | 1.0904 | 2.1387 | 2.0170 | 3.3075 | | 1.7810 | 2.4189 | 2.5366 | H6 | 1.0887 | 2.1440 | 2.0147 | 2.5756 | 1.7810 | | 2.5366 | 3.0433 | H7 | 2.1387 | 1.0904 | 3.3075 | 2.0170 | 2.4189 | 2.5366 | | 1.7810 | H8 | 2.1440 | 1.0887 | 2.5756 | 2.0147 | 2.5366 | 3.0433 | 1.7810 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
110.255 |
|
C1 |
C2 |
H7 |
109.828 |
C1 |
C2 |
H8 |
110.353 |
|
C2 |
C1 |
F3 |
110.255 |
C2 |
C1 |
H5 |
109.828 |
|
C2 |
C1 |
H6 |
110.353 |
F3 |
C1 |
H5 |
108.407 |
|
F3 |
C1 |
H6 |
108.323 |
F4 |
C2 |
H7 |
108.407 |
|
F4 |
C2 |
H8 |
108.323 |
H5 |
C1 |
H6 |
109.634 |
|
H7 |
C2 |
H8 |
109.634 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability