Jump to
S1C2
Energy calculated at MP3=FULL/TZVP
| hartrees |
Energy at 0K | -637.820617 |
Energy at 298.15K | -637.825587 |
HF Energy | -637.072334 |
Nuclear repulsion energy | 157.264997 |
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 MP3=FULL/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' |
3169 |
2959 |
15.86 |
|
|
|
2 |
A' |
3134 |
2926 |
18.04 |
|
|
|
3 |
A' |
1556 |
1453 |
0.81 |
|
|
|
4 |
A' |
1530 |
1429 |
6.28 |
|
|
|
5 |
A' |
1483 |
1385 |
5.06 |
|
|
|
6 |
A' |
1345 |
1256 |
17.27 |
|
|
|
7 |
A' |
1123 |
1048 |
95.34 |
|
|
|
8 |
A' |
1101 |
1028 |
30.64 |
|
|
|
9 |
A' |
818 |
764 |
37.24 |
|
|
|
10 |
A' |
396 |
370 |
3.05 |
|
|
|
11 |
A' |
251 |
234 |
12.14 |
|
|
|
12 |
A" |
3240 |
3025 |
10.00 |
|
|
|
13 |
A" |
3192 |
2980 |
15.07 |
|
|
|
14 |
A" |
1344 |
1255 |
0.17 |
|
|
|
15 |
A" |
1267 |
1183 |
1.60 |
|
|
|
16 |
A" |
1103 |
1030 |
2.21 |
|
|
|
17 |
A" |
823 |
769 |
0.06 |
|
|
|
18 |
A" |
136 |
127 |
10.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13505.1 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 12609.7 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 MP3=FULL/TZVP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.621 |
0.000 |
C2 |
0.989 |
-0.525 |
0.000 |
Cl3 |
-1.665 |
-0.045 |
0.000 |
F4 |
2.267 |
0.000 |
0.000 |
H5 |
0.119 |
1.231 |
0.888 |
H6 |
0.119 |
1.231 |
-0.888 |
H7 |
0.870 |
-1.141 |
0.888 |
H8 |
0.870 |
-1.141 |
-0.888 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5129 | 1.7932 | 2.3500 | 1.0839 | 1.0839 | 2.1564 | 2.1564 |
C2 | 1.5129 | | 2.6968 | 1.3816 | 2.1512 | 2.1512 | 1.0878 | 1.0878 | Cl3 | 1.7932 | 2.6968 | | 3.9320 | 2.3661 | 2.3661 | 2.9015 | 2.9015 | F4 | 2.3500 | 1.3816 | 3.9320 | | 2.6299 | 2.6299 | 2.0106 | 2.0106 | H5 | 1.0839 | 2.1512 | 2.3661 | 2.6299 | | 1.7754 | 2.4885 | 3.0573 | H6 | 1.0839 | 2.1512 | 2.3661 | 2.6299 | 1.7754 | | 3.0573 | 2.4885 | H7 | 2.1564 | 1.0878 | 2.9015 | 2.0106 | 2.4885 | 3.0573 | | 1.7768 | H8 | 2.1564 | 1.0878 | 2.9015 | 2.0106 | 3.0573 | 2.4885 | 1.7768 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
108.472 |
|
C1 |
C2 |
H7 |
110.968 |
C1 |
C2 |
H8 |
110.968 |
|
C2 |
C1 |
Cl3 |
109.020 |
C2 |
C1 |
H5 |
110.779 |
|
C2 |
C1 |
H6 |
110.779 |
Cl3 |
C1 |
H5 |
108.110 |
|
Cl3 |
C1 |
H6 |
108.110 |
F4 |
C2 |
H7 |
108.426 |
|
F4 |
C2 |
H8 |
108.426 |
H5 |
C1 |
H6 |
109.958 |
|
H7 |
C2 |
H8 |
109.504 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3=FULL/TZVP
| hartrees |
Energy at 0K | -637.819648 |
Energy at 298.15K | -637.824718 |
HF Energy | -637.070928 |
Nuclear repulsion energy | 161.119041 |
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 MP3=FULL/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 |
3225 |
3012 |
6.98 |
|
|
|
2 |
A |
3177 |
2966 |
24.04 |
|
|
|
3 |
A |
3156 |
2947 |
11.12 |
|
|
|
4 |
A |
3111 |
2905 |
26.44 |
|
|
|
5 |
A |
1541 |
1439 |
2.96 |
|
|
|
6 |
A |
1499 |
1400 |
14.61 |
|
|
|
7 |
A |
1482 |
1384 |
10.93 |
|
|
|
8 |
A |
1394 |
1302 |
33.84 |
|
|
|
9 |
A |
1323 |
1235 |
0.16 |
|
|
|
10 |
A |
1259 |
1175 |
3.29 |
|
|
|
11 |
A |
1158 |
1081 |
66.96 |
|
|
|
12 |
A |
1104 |
1030 |
22.32 |
|
|
|
13 |
A |
1010 |
943 |
4.01 |
|
|
|
14 |
A |
883 |
824 |
11.09 |
|
|
|
15 |
A |
717 |
669 |
25.53 |
|
|
|
16 |
A |
479 |
447 |
12.96 |
|
|
|
17 |
A |
295 |
276 |
0.77 |
|
|
|
18 |
A |
137 |
128 |
2.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13474.2 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 12580.8 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 MP3=FULL/TZVP
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.085 |
0.840 |
-0.296 |
C2 |
1.199 |
0.408 |
0.364 |
Cl3 |
-1.436 |
-0.283 |
0.064 |
F4 |
1.673 |
-0.753 |
-0.204 |
H5 |
-0.366 |
1.822 |
0.073 |
H6 |
0.039 |
0.873 |
-1.373 |
H7 |
1.952 |
1.184 |
0.220 |
H8 |
1.053 |
0.231 |
1.428 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5065 | 1.7937 | 2.3741 | 1.0857 | 1.0846 | 2.1288 | 2.1536 |
C2 | 1.5065 | | 2.7405 | 1.3769 | 2.1285 | 2.1401 | 1.0910 | 1.0883 | Cl3 | 1.7937 | 2.7405 | | 3.1560 | 2.3614 | 2.3618 | 3.6953 | 2.8850 | F4 | 2.3741 | 1.3769 | 3.1560 | | 3.2958 | 2.5852 | 2.0027 | 2.0045 | H5 | 1.0857 | 2.1285 | 2.3614 | 3.2958 | | 1.7759 | 2.4079 | 2.5254 | H6 | 1.0846 | 2.1401 | 2.3618 | 2.5852 | 1.7759 | | 2.5088 | 3.0476 | H7 | 2.1288 | 1.0910 | 3.6953 | 2.0027 | 2.4079 | 2.5088 | | 1.7816 | H8 | 2.1536 | 1.0883 | 2.8850 | 2.0045 | 2.5254 | 3.0476 | 1.7816 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
110.762 |
|
C1 |
C2 |
H7 |
109.029 |
C1 |
C2 |
H8 |
111.162 |
|
C2 |
C1 |
Cl3 |
111.987 |
C2 |
C1 |
H5 |
109.316 |
|
C2 |
C1 |
H6 |
110.304 |
Cl3 |
C1 |
H5 |
107.637 |
|
Cl3 |
C1 |
H6 |
107.721 |
F4 |
C2 |
H7 |
107.919 |
|
F4 |
C2 |
H8 |
108.235 |
H5 |
C1 |
H6 |
109.818 |
|
H7 |
C2 |
H8 |
109.672 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability