Jump to
S1C2
Energy calculated at MP2=FULL/3-21G
| hartrees |
Energy at 0K | -275.838321 |
Energy at 298.15K | |
HF Energy | -275.418100 |
Nuclear repulsion energy | 123.576115 |
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 MP2=FULL/3-21G
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 |
3125 |
2984 |
0.00 |
|
|
|
2 |
Ag |
1628 |
1554 |
0.00 |
|
|
|
3 |
Ag |
1509 |
1441 |
0.00 |
|
|
|
4 |
Ag |
1079 |
1030 |
0.00 |
|
|
|
5 |
Ag |
1064 |
1015 |
0.00 |
|
|
|
6 |
Ag |
440 |
420 |
0.00 |
|
|
|
7 |
Au |
3193 |
3048 |
63.22 |
|
|
|
8 |
Au |
1263 |
1206 |
1.54 |
|
|
|
9 |
Au |
872 |
833 |
0.02 |
|
|
|
10 |
Au |
125 |
119 |
14.92 |
|
|
|
11 |
Bg |
3167 |
3024 |
0.00 |
|
|
|
12 |
Bg |
1375 |
1313 |
0.00 |
|
|
|
13 |
Bg |
1210 |
1156 |
0.00 |
|
|
|
14 |
Bu |
3133 |
2991 |
44.71 |
|
|
|
15 |
Bu |
1642 |
1567 |
1.17 |
|
|
|
16 |
Bu |
1424 |
1360 |
13.29 |
|
|
|
17 |
Bu |
1097 |
1048 |
82.02 |
|
|
|
18 |
Bu |
236 |
225 |
20.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13790.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 13167.4 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 MP2=FULL/3-21G
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.438 |
0.626 |
0.000 |
C2 |
-0.438 |
-0.626 |
0.000 |
F3 |
-0.438 |
1.756 |
0.000 |
F4 |
0.438 |
-1.756 |
0.000 |
H5 |
1.070 |
0.641 |
0.890 |
H6 |
1.070 |
0.641 |
-0.890 |
H7 |
-1.070 |
-0.641 |
0.890 |
H8 |
-1.070 |
-0.641 |
-0.890 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5282 | 1.4292 | 2.3823 | 1.0914 | 1.0914 | 2.1613 | 2.1613 |
C2 | 1.5282 | | 2.3823 | 1.4292 | 2.1613 | 2.1613 | 1.0914 | 1.0914 | F3 | 1.4292 | 2.3823 | | 3.6195 | 2.0751 | 2.0751 | 2.6342 | 2.6342 | F4 | 2.3823 | 1.4292 | 3.6195 | | 2.6342 | 2.6342 | 2.0751 | 2.0751 | H5 | 1.0914 | 2.1613 | 2.0751 | 2.6342 | | 1.7794 | 2.4945 | 3.0642 | H6 | 1.0914 | 2.1613 | 2.0751 | 2.6342 | 1.7794 | | 3.0642 | 2.4945 | H7 | 2.1613 | 1.0914 | 2.6342 | 2.0751 | 2.4945 | 3.0642 | | 1.7794 | H8 | 2.1613 | 1.0914 | 2.6342 | 2.0751 | 3.0642 | 2.4945 | 1.7794 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
107.278 |
|
C1 |
C2 |
H7 |
110.065 |
C1 |
C2 |
H8 |
110.065 |
|
C2 |
C1 |
F3 |
107.278 |
C2 |
C1 |
H5 |
110.065 |
|
C2 |
C1 |
H6 |
110.065 |
F3 |
C1 |
H5 |
110.101 |
|
F3 |
C1 |
H6 |
110.101 |
F4 |
C2 |
H7 |
110.101 |
|
F4 |
C2 |
H8 |
110.101 |
H5 |
C1 |
H6 |
109.215 |
|
H7 |
C2 |
H8 |
109.215 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/3-21G
| hartrees |
Energy at 0K | -275.838079 |
Energy at 298.15K | |
HF Energy | -275.416769 |
Nuclear repulsion energy | 125.501168 |
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 MP2=FULL/3-21G
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 |
3161 |
3018 |
21.27 |
|
|
|
2 |
A |
3117 |
2976 |
24.88 |
|
|
|
3 |
A |
1609 |
1536 |
0.14 |
|
|
|
4 |
A |
1488 |
1421 |
11.41 |
|
|
|
5 |
A |
1358 |
1297 |
0.00 |
|
|
|
6 |
A |
1167 |
1114 |
0.78 |
|
|
|
7 |
A |
1118 |
1068 |
35.00 |
|
|
|
8 |
A |
883 |
843 |
14.35 |
|
|
|
9 |
A |
312 |
297 |
0.67 |
|
|
|
10 |
A |
144 |
137 |
4.23 |
|
|
|
11 |
B |
3173 |
3029 |
41.55 |
|
|
|
12 |
B |
3107 |
2966 |
14.84 |
|
|
|
13 |
B |
1610 |
1538 |
3.86 |
|
|
|
14 |
B |
1505 |
1437 |
9.73 |
|
|
|
15 |
B |
1298 |
1239 |
1.23 |
|
|
|
16 |
B |
1108 |
1057 |
12.68 |
|
|
|
17 |
B |
948 |
905 |
25.30 |
|
|
|
18 |
B |
462 |
442 |
17.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13782.9 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 13159.9 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.
Geometric Data calculated at MP2=FULL/3-21G
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.283 |
0.705 |
0.523 |
C2 |
-0.283 |
-0.705 |
0.523 |
F3 |
-0.283 |
1.449 |
-0.557 |
F4 |
0.283 |
-1.449 |
-0.557 |
H5 |
0.038 |
1.197 |
1.468 |
H6 |
1.368 |
0.659 |
0.405 |
H7 |
-0.038 |
-1.197 |
1.468 |
H8 |
-1.368 |
-0.659 |
0.405 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5195 | 1.4288 | 2.4094 | 1.0936 | 1.0922 | 2.1482 | 2.1457 |
C2 | 1.5195 | | 2.4094 | 1.4288 | 2.1482 | 2.1457 | 1.0936 | 1.0922 | F3 | 1.4288 | 2.4094 | | 2.9529 | 2.0655 | 2.0679 | 3.3412 | 2.5587 | F4 | 2.4094 | 1.4288 | 2.9529 | | 3.3412 | 2.5587 | 2.0655 | 2.0679 | H5 | 1.0936 | 2.1482 | 2.0655 | 3.3412 | | 1.7864 | 2.3960 | 2.5603 | H6 | 1.0922 | 2.1457 | 2.0679 | 2.5587 | 1.7864 | | 2.5603 | 3.0379 | H7 | 2.1482 | 1.0936 | 3.3412 | 2.0655 | 2.3960 | 2.5603 | | 1.7864 | H8 | 2.1457 | 1.0922 | 2.5587 | 2.0679 | 2.5603 | 3.0379 | 1.7864 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
109.579 |
|
C1 |
C2 |
H7 |
109.508 |
C1 |
C2 |
H8 |
109.394 |
|
C2 |
C1 |
F3 |
109.579 |
C2 |
C1 |
H5 |
109.508 |
|
C2 |
C1 |
H6 |
109.394 |
F3 |
C1 |
H5 |
109.223 |
|
F3 |
C1 |
H6 |
109.502 |
F4 |
C2 |
H7 |
109.223 |
|
F4 |
C2 |
H8 |
109.502 |
H5 |
C1 |
H6 |
109.621 |
|
H7 |
C2 |
H8 |
109.621 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability