Jump to
S1C2
Energy calculated at CISD/3-21G
| hartrees |
Energy at 0K | -609.098736 |
Energy at 298.15K | -609.102059 |
HF Energy | -608.764599 |
Nuclear repulsion energy | 139.874108 |
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 CISD/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 |
3276 |
3084 |
0.19 |
|
|
|
2 |
A |
3192 |
3005 |
3.03 |
|
|
|
3 |
A |
3075 |
2894 |
54.44 |
|
|
|
4 |
A |
1768 |
1665 |
72.26 |
|
|
|
5 |
A |
1548 |
1457 |
12.68 |
|
|
|
6 |
A |
1490 |
1403 |
4.29 |
|
|
|
7 |
A |
1319 |
1241 |
16.53 |
|
|
|
8 |
A |
1229 |
1157 |
8.06 |
|
|
|
9 |
A |
1058 |
996 |
17.19 |
|
|
|
10 |
A |
1035 |
974 |
19.37 |
|
|
|
11 |
A |
836 |
787 |
5.34 |
|
|
|
12 |
A |
683 |
643 |
28.53 |
|
|
|
13 |
A |
457 |
430 |
12.40 |
|
|
|
14 |
A |
297 |
279 |
8.74 |
|
|
|
15 |
A |
79 |
75 |
12.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10671.2 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 10044.8 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 CISD/3-21G
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.057 |
0.768 |
0.106 |
C2 |
1.184 |
-0.230 |
0.319 |
Cl3 |
-1.558 |
-0.207 |
-0.084 |
O4 |
2.246 |
-0.183 |
-0.295 |
H5 |
-0.091 |
1.410 |
0.971 |
H6 |
0.204 |
1.338 |
-0.805 |
H7 |
0.967 |
-0.992 |
1.075 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
C1 | | 1.5209 | 1.8963 | 2.4205 | 1.0872 | 1.0844 | 2.2065 |
C2 | 1.5209 | | 2.7715 | 1.2279 | 2.1773 | 2.1642 | 1.0956 | Cl3 | 1.8963 | 2.7715 | | 3.8102 | 2.4248 | 2.4521 | 2.8872 | O4 | 2.4205 | 1.2279 | 3.8102 | | 3.0990 | 2.5970 | 2.0423 | H5 | 1.0872 | 2.1773 | 2.4248 | 3.0990 | | 1.8020 | 2.6267 | H6 | 1.0844 | 2.1642 | 2.4521 | 2.5970 | 1.8020 | | 3.0903 | H7 | 2.2065 | 1.0956 | 2.8872 | 2.0423 | 2.6267 | 3.0903 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
123.073 |
|
C1 |
C2 |
H7 |
113.992 |
C2 |
C1 |
Cl3 |
107.897 |
|
C2 |
C1 |
H5 |
112.128 |
C2 |
C1 |
H6 |
111.235 |
|
Cl3 |
C1 |
H5 |
105.495 |
Cl3 |
C1 |
H6 |
107.567 |
|
O4 |
C2 |
H7 |
122.934 |
H5 |
C1 |
H6 |
112.154 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CISD/3-21G
| hartrees |
Energy at 0K | -609.098002 |
Energy at 298.15K | -609.101463 |
HF Energy | -608.763031 |
Nuclear repulsion energy | 143.943017 |
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 CISD/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' |
3172 |
2986 |
5.98 |
|
|
|
2 |
A' |
3023 |
2845 |
70.06 |
|
|
|
3 |
A' |
1785 |
1680 |
57.19 |
|
|
|
4 |
A' |
1546 |
1455 |
26.94 |
|
|
|
5 |
A' |
1479 |
1393 |
17.16 |
|
|
|
6 |
A' |
1338 |
1259 |
16.57 |
|
|
|
7 |
A' |
945 |
889 |
7.79 |
|
|
|
8 |
A' |
767 |
722 |
3.96 |
|
|
|
9 |
A' |
602 |
567 |
41.61 |
|
|
|
10 |
A' |
224 |
211 |
2.09 |
|
|
|
11 |
A" |
3232 |
3043 |
0.11 |
|
|
|
12 |
A" |
1264 |
1190 |
1.96 |
|
|
|
13 |
A" |
1061 |
999 |
0.58 |
|
|
|
14 |
A" |
754 |
710 |
4.71 |
|
|
|
15 |
A" |
158 |
149 |
0.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10675.3 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 10048.7 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 CISD/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.984 |
0.000 |
C2 |
1.375 |
0.338 |
0.000 |
Cl3 |
-1.354 |
-0.312 |
0.000 |
O4 |
1.609 |
-0.863 |
0.000 |
H5 |
-0.141 |
1.591 |
0.893 |
H6 |
-0.141 |
1.591 |
-0.893 |
H7 |
2.177 |
1.092 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
C1 | | 1.5196 | 1.8745 | 2.4500 | 1.0887 | 1.0887 | 2.1798 |
C2 | 1.5196 | | 2.8060 | 1.2243 | 2.1604 | 2.1604 | 1.0999 | Cl3 | 1.8745 | 2.8060 | | 3.0138 | 2.4270 | 2.4270 | 3.7999 | O4 | 2.4500 | 1.2243 | 3.0138 | | 3.1442 | 3.1442 | 2.0358 | H5 | 1.0887 | 2.1604 | 2.4270 | 3.1442 | | 1.7853 | 2.5342 | H6 | 1.0887 | 2.1604 | 2.4270 | 3.1442 | 1.7853 | | 2.5342 | H7 | 2.1798 | 1.0999 | 3.7999 | 2.0358 | 2.5342 | 2.5342 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
126.143 |
|
C1 |
C2 |
H7 |
111.641 |
C2 |
C1 |
Cl3 |
111.096 |
|
C2 |
C1 |
H5 |
110.759 |
C2 |
C1 |
H6 |
110.759 |
|
Cl3 |
C1 |
H5 |
106.970 |
Cl3 |
C1 |
H6 |
106.970 |
|
O4 |
C2 |
H7 |
122.216 |
H5 |
C1 |
H6 |
110.151 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability