Jump to
S1C2
Energy calculated at CCD/TZVP
| hartrees |
Energy at 0K | -3110.707589 |
Energy at 298.15K | |
HF Energy | -3110.012833 |
Nuclear repulsion energy | 288.384986 |
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 CCD/TZVP
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' |
201 |
190 |
6.64 |
|
|
|
2 |
A' |
255 |
242 |
0.82 |
|
|
|
3 |
A' |
676 |
640 |
43.45 |
|
|
|
4 |
A' |
788 |
747 |
21.81 |
|
|
|
5 |
A' |
1097 |
1040 |
1.16 |
|
|
|
6 |
A' |
1284 |
1217 |
59.26 |
|
|
|
7 |
A' |
1390 |
1318 |
2.49 |
|
|
|
8 |
A' |
1516 |
1437 |
4.28 |
|
|
|
9 |
A' |
1521 |
1442 |
0.19 |
|
|
|
10 |
A' |
3152 |
2988 |
3.27 |
|
|
|
11 |
A' |
3162 |
2998 |
10.51 |
|
|
|
12 |
A" |
118 |
112 |
5.44 |
|
|
|
13 |
A" |
790 |
749 |
1.54 |
|
|
|
14 |
A" |
1010 |
958 |
0.43 |
|
|
|
15 |
A" |
1169 |
1108 |
2.40 |
|
|
|
16 |
A" |
1327 |
1258 |
0.02 |
|
|
|
17 |
A" |
3214 |
3046 |
0.72 |
|
|
|
18 |
A" |
3238 |
3070 |
2.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12952.9 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 12279.3 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 CCD/TZVP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.639 |
0.000 |
C2 |
1.237 |
-0.228 |
0.000 |
Br3 |
-1.593 |
-0.494 |
0.000 |
Cl4 |
2.698 |
0.824 |
0.000 |
H5 |
-0.053 |
1.260 |
0.889 |
H6 |
-0.053 |
1.260 |
-0.889 |
H7 |
1.281 |
-0.852 |
0.888 |
H8 |
1.281 |
-0.852 |
-0.888 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5111 | 1.9550 | 2.7046 | 1.0850 | 1.0850 | 2.1571 | 2.1571 |
C2 | 1.5111 | | 2.8428 | 1.8002 | 2.1605 | 2.1605 | 1.0857 | 1.0857 | Br3 | 1.9550 | 2.8428 | | 4.4891 | 2.4971 | 2.4971 | 3.0294 | 3.0294 | Cl4 | 2.7046 | 1.8002 | 4.4891 | | 2.9241 | 2.9241 | 2.3671 | 2.3671 | H5 | 1.0850 | 2.1605 | 2.4971 | 2.9241 | | 1.7774 | 2.4976 | 3.0648 | H6 | 1.0850 | 2.1605 | 2.4971 | 2.9241 | 1.7774 | | 3.0648 | 2.4976 | H7 | 2.1571 | 1.0857 | 3.0294 | 2.3671 | 2.4976 | 3.0648 | | 1.7752 | H8 | 2.1571 | 1.0857 | 3.0294 | 2.3671 | 3.0648 | 2.4976 | 1.7752 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
109.219 |
|
C1 |
C2 |
H7 |
111.280 |
C1 |
C2 |
H8 |
111.280 |
|
C2 |
C1 |
Br3 |
109.540 |
C2 |
C1 |
Cl4 |
38.941 |
|
C2 |
C1 |
H6 |
111.603 |
Br3 |
C1 |
H5 |
106.945 |
|
Br3 |
C1 |
H6 |
106.945 |
Cl4 |
C2 |
H7 |
107.622 |
|
Cl4 |
C2 |
H8 |
107.622 |
H5 |
C1 |
H6 |
109.986 |
|
H7 |
C2 |
H8 |
109.677 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/TZVP
| hartrees |
Energy at 0K | -3110.704744 |
Energy at 298.15K | |
HF Energy | -3110.009125 |
Nuclear repulsion energy | 304.224271 |
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 CCD/TZVP
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 |
3215 |
3048 |
3.23 |
|
|
|
2 |
A |
3196 |
3030 |
2.68 |
|
|
|
3 |
A |
3143 |
2980 |
16.21 |
|
|
|
4 |
A |
3128 |
2965 |
9.80 |
|
|
|
5 |
A |
1504 |
1426 |
0.98 |
|
|
|
6 |
A |
1495 |
1418 |
7.67 |
|
|
|
7 |
A |
1395 |
1322 |
28.41 |
|
|
|
8 |
A |
1351 |
1281 |
55.78 |
|
|
|
9 |
A |
1248 |
1183 |
2.47 |
|
|
|
10 |
A |
1179 |
1117 |
1.95 |
|
|
|
11 |
A |
1076 |
1020 |
1.05 |
|
|
|
12 |
A |
968 |
917 |
5.94 |
|
|
|
13 |
A |
900 |
853 |
15.11 |
|
|
|
14 |
A |
709 |
672 |
15.61 |
|
|
|
15 |
A |
599 |
567 |
9.68 |
|
|
|
16 |
A |
396 |
376 |
6.24 |
|
|
|
17 |
A |
251 |
238 |
0.89 |
|
|
|
18 |
A |
105 |
99 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12928.5 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 12256.2 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 CCD/TZVP
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.011 |
1.097 |
-0.386 |
C2 |
1.284 |
0.899 |
0.404 |
Br3 |
-1.360 |
-0.225 |
0.036 |
Cl4 |
2.178 |
-0.575 |
-0.086 |
H5 |
-0.418 |
2.066 |
-0.144 |
H6 |
0.192 |
1.030 |
-1.454 |
H7 |
1.943 |
1.746 |
0.222 |
H8 |
1.078 |
0.823 |
1.468 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5113 | 1.9497 | 2.7538 | 1.0875 | 1.0858 | 2.1272 | 2.1571 |
C2 | 1.5113 | | 2.8958 | 1.7926 | 2.1353 | 2.1592 | 1.0889 | 1.0865 | Br3 | 1.9497 | 2.8958 | | 3.5573 | 2.4832 | 2.4907 | 3.8504 | 3.0155 | Cl4 | 2.7538 | 1.7926 | 3.5573 | | 3.7043 | 2.8971 | 2.3537 | 2.3620 | H5 | 1.0875 | 2.1353 | 2.4832 | 3.7043 | | 1.7787 | 2.4105 | 2.5269 | H6 | 1.0858 | 2.1592 | 2.4907 | 2.8971 | 1.7787 | | 2.5272 | 3.0610 | H7 | 2.1272 | 1.0889 | 3.8504 | 2.3537 | 2.4105 | 2.5272 | | 1.7759 | H8 | 2.1571 | 1.0865 | 3.0155 | 2.3620 | 2.5269 | 3.0610 | 1.7759 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
112.644 |
|
C1 |
C2 |
H7 |
108.700 |
C1 |
C2 |
H8 |
111.222 |
|
C2 |
C1 |
Br3 |
112.976 |
C2 |
C1 |
Cl4 |
36.925 |
|
C2 |
C1 |
H6 |
111.431 |
Br3 |
C1 |
H5 |
106.193 |
|
Br3 |
C1 |
H6 |
106.795 |
Cl4 |
C2 |
H7 |
106.992 |
|
Cl4 |
C2 |
H8 |
107.721 |
H5 |
C1 |
H6 |
109.858 |
|
H7 |
C2 |
H8 |
109.443 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability