Jump to
S1C2
Energy calculated at CID/6-31G*
| hartrees |
Energy at 0K | -612.317868 |
Energy at 298.15K | -612.321186 |
HF Energy | -611.811019 |
Nuclear repulsion energy | 143.279813 |
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 CID/6-31G*
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 |
3285 |
3034 |
0.40 |
|
|
|
2 |
A |
3211 |
2966 |
9.16 |
|
|
|
3 |
A |
3120 |
2882 |
50.78 |
|
|
|
4 |
A |
1938 |
1790 |
144.80 |
|
|
|
5 |
A |
1543 |
1426 |
11.87 |
|
|
|
6 |
A |
1490 |
1376 |
9.50 |
|
|
|
7 |
A |
1369 |
1264 |
25.51 |
|
|
|
8 |
A |
1268 |
1171 |
2.12 |
|
|
|
9 |
A |
1112 |
1027 |
31.74 |
|
|
|
10 |
A |
1101 |
1017 |
3.16 |
|
|
|
11 |
A |
872 |
805 |
35.96 |
|
|
|
12 |
A |
754 |
696 |
7.48 |
|
|
|
13 |
A |
484 |
447 |
11.48 |
|
|
|
14 |
A |
294 |
271 |
13.67 |
|
|
|
15 |
A |
41 |
38 |
20.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10940.1 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 10105.3 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 CID/6-31G*
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.023 |
0.646 |
0.100 |
C2 |
1.157 |
-0.357 |
0.125 |
Cl3 |
-1.554 |
-0.153 |
-0.055 |
O4 |
2.282 |
-0.037 |
-0.143 |
H5 |
0.027 |
1.213 |
1.029 |
H6 |
0.163 |
1.330 |
-0.730 |
H7 |
0.894 |
-1.382 |
0.422 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
C1 | | 1.5140 | 1.7754 | 2.3728 | 1.0878 | 1.0850 | 2.2312 |
C2 | 1.5140 | | 2.7247 | 1.2006 | 2.1351 | 2.1365 | 1.0994 | Cl3 | 1.7754 | 2.7247 | | 3.8397 | 2.3542 | 2.3676 | 2.7812 | O4 | 2.3728 | 1.2006 | 3.8397 | | 2.8322 | 2.5895 | 2.0141 | H5 | 1.0878 | 2.1351 | 2.3542 | 2.8322 | | 1.7683 | 2.8031 | H6 | 1.0850 | 2.1365 | 2.3676 | 2.5895 | 1.7683 | | 3.0365 | H7 | 2.2312 | 1.0994 | 2.7812 | 2.0141 | 2.8031 | 3.0365 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
121.449 |
|
C1 |
C2 |
H7 |
116.343 |
C2 |
C1 |
Cl3 |
111.613 |
|
C2 |
C1 |
H5 |
109.203 |
C2 |
C1 |
H6 |
109.474 |
|
Cl3 |
C1 |
H5 |
108.211 |
Cl3 |
C1 |
H6 |
109.348 |
|
O4 |
C2 |
H7 |
122.193 |
H5 |
C1 |
H6 |
108.944 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CID/6-31G*
| hartrees |
Energy at 0K | -612.316143 |
Energy at 298.15K | -612.319677 |
HF Energy | -611.808699 |
Nuclear repulsion energy | 147.474987 |
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 CID/6-31G*
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' |
3189 |
2946 |
16.69 |
|
|
|
2 |
A' |
3075 |
2841 |
80.76 |
|
|
|
3 |
A' |
1954 |
1805 |
126.98 |
|
|
|
4 |
A' |
1543 |
1425 |
19.65 |
|
|
|
5 |
A' |
1488 |
1374 |
17.94 |
|
|
|
6 |
A' |
1414 |
1306 |
18.27 |
|
|
|
7 |
A' |
1017 |
940 |
4.82 |
|
|
|
8 |
A' |
825 |
762 |
7.85 |
|
|
|
9 |
A' |
673 |
621 |
47.10 |
|
|
|
10 |
A' |
229 |
212 |
3.23 |
|
|
|
11 |
A" |
3243 |
2995 |
1.55 |
|
|
|
12 |
A" |
1287 |
1189 |
1.96 |
|
|
|
13 |
A" |
1108 |
1024 |
1.51 |
|
|
|
14 |
A" |
748 |
691 |
1.51 |
|
|
|
15 |
A" |
158 |
146 |
1.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10975.7 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 10138.2 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 CID/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.919 |
0.000 |
C2 |
1.360 |
0.263 |
0.000 |
Cl3 |
-1.338 |
-0.228 |
0.000 |
O4 |
1.571 |
-0.916 |
0.000 |
H5 |
-0.080 |
1.557 |
0.879 |
H6 |
-0.080 |
1.557 |
-0.879 |
H7 |
2.186 |
0.995 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
C1 | | 1.5101 | 1.7629 | 2.4154 | 1.0891 | 1.0891 | 2.1872 |
C2 | 1.5101 | | 2.7431 | 1.1977 | 2.1265 | 2.1265 | 1.1028 | Cl3 | 1.7629 | 2.7431 | | 2.9894 | 2.3544 | 2.3544 | 3.7304 | O4 | 2.4154 | 1.1977 | 2.9894 | | 3.1007 | 3.1007 | 2.0068 | H5 | 1.0891 | 2.1265 | 2.3544 | 3.1007 | | 1.7578 | 2.4950 | H6 | 1.0891 | 2.1265 | 2.3544 | 3.1007 | 1.7578 | | 2.4950 | H7 | 2.1872 | 1.1028 | 3.7304 | 2.0068 | 2.4950 | 2.4950 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
125.860 |
|
C1 |
C2 |
H7 |
112.735 |
C2 |
C1 |
Cl3 |
113.659 |
|
C2 |
C1 |
H5 |
108.716 |
C2 |
C1 |
H6 |
108.716 |
|
Cl3 |
C1 |
H5 |
108.986 |
Cl3 |
C1 |
H6 |
108.986 |
|
O4 |
C2 |
H7 |
121.405 |
H5 |
C1 |
H6 |
107.608 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability