Jump to
S1C2
Energy calculated at CCSD(T)/6-31G*
| hartrees |
Energy at 0K | -612.419768 |
Energy at 298.15K | |
HF Energy | -611.808587 |
Nuclear repulsion energy | 141.794927 |
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 CCSD(T)/6-31G*
Geometric Data calculated at CCSD(T)/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)/6-31G*
| hartrees |
Energy at 0K | -612.418369 |
Energy at 298.15K | -612.421809 |
HF Energy | -611.806399 |
Nuclear repulsion energy | 146.341950 |
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 CCSD(T)/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' |
3079 |
2963 |
|
|
|
|
2 |
A' |
2946 |
2835 |
|
|
|
|
3 |
A' |
1817 |
1748 |
|
|
|
|
4 |
A' |
1493 |
1437 |
|
|
|
|
5 |
A' |
1430 |
1376 |
|
|
|
|
6 |
A' |
1355 |
1303 |
|
|
|
|
7 |
A' |
975 |
939 |
|
|
|
|
8 |
A' |
790 |
760 |
|
|
|
|
9 |
A' |
644 |
619 |
|
|
|
|
10 |
A' |
221 |
212 |
|
|
|
|
11 |
A" |
3131 |
3013 |
|
|
|
|
12 |
A" |
1230 |
1184 |
|
|
|
|
13 |
A" |
1057 |
1017 |
|
|
|
|
14 |
A" |
718 |
691 |
|
|
|
|
15 |
A" |
148 |
143 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10517.0 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 10118.4 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 CCSD(T)/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.930 |
0.000 |
C2 |
1.367 |
0.268 |
0.000 |
Cl3 |
-1.344 |
-0.229 |
0.000 |
O4 |
1.576 |
-0.930 |
0.000 |
H5 |
-0.081 |
1.573 |
0.886 |
H6 |
-0.081 |
1.573 |
-0.886 |
H7 |
2.202 |
1.003 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
C1 | | 1.5188 | 1.7749 | 2.4380 | 1.0980 | 1.0980 | 2.2032 |
C2 | 1.5188 | | 2.7560 | 1.2160 | 2.1413 | 2.1413 | 1.1129 | Cl3 | 1.7749 | 2.7560 | | 3.0030 | 2.3726 | 2.3726 | 3.7541 | O4 | 2.4380 | 1.2160 | 3.0030 | | 3.1299 | 3.1299 | 2.0321 | H5 | 1.0980 | 2.1413 | 2.3726 | 3.1299 | | 1.7730 | 2.5143 | H6 | 1.0980 | 2.1413 | 2.3726 | 3.1299 | 1.7730 | | 2.5143 | H7 | 2.2032 | 1.1129 | 3.7541 | 2.0321 | 2.5143 | 2.5143 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
125.759 |
|
C1 |
C2 |
H7 |
112.778 |
C2 |
C1 |
Cl3 |
113.368 |
|
C2 |
C1 |
H5 |
108.759 |
C2 |
C1 |
H6 |
108.759 |
|
Cl3 |
C1 |
H5 |
109.064 |
Cl3 |
C1 |
H6 |
109.064 |
|
O4 |
C2 |
H7 |
121.463 |
H5 |
C1 |
H6 |
107.674 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability