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S1C2
Vibrational Frequencies calculated at B1B95/Def2TZVPP
Geometric Data calculated at B1B95/Def2TZVPP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B1B95/Def2TZVPP
| hartrees |
Energy at 0K | -218.366039 |
Energy at 298.15K | |
HF Energy | -218.366039 |
Nuclear repulsion energy | 131.013228 |
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 B1B95/Def2TZVPP
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 |
3148 |
3148 |
21.37 |
|
|
|
2 |
A |
3135 |
3135 |
41.81 |
|
|
|
3 |
A |
3113 |
3113 |
41.03 |
|
|
|
4 |
A |
3097 |
3097 |
15.40 |
|
|
|
5 |
A |
3062 |
3062 |
22.74 |
|
|
|
6 |
A |
3060 |
3060 |
24.41 |
|
|
|
7 |
A |
3055 |
3055 |
26.52 |
|
|
|
8 |
A |
1513 |
1513 |
2.64 |
|
|
|
9 |
A |
1508 |
1508 |
7.94 |
|
|
|
10 |
A |
1497 |
1497 |
6.81 |
|
|
|
11 |
A |
1473 |
1473 |
2.86 |
|
|
|
12 |
A |
1426 |
1426 |
9.86 |
|
|
|
13 |
A |
1412 |
1412 |
4.89 |
|
|
|
14 |
A |
1380 |
1380 |
0.20 |
|
|
|
15 |
A |
1304 |
1304 |
1.70 |
|
|
|
16 |
A |
1278 |
1278 |
1.36 |
|
|
|
17 |
A |
1177 |
1177 |
1.45 |
|
|
|
18 |
A |
1132 |
1132 |
14.26 |
|
|
|
19 |
A |
1103 |
1103 |
53.35 |
|
|
|
20 |
A |
990 |
990 |
46.26 |
|
|
|
21 |
A |
920 |
920 |
2.89 |
|
|
|
22 |
A |
889 |
889 |
3.97 |
|
|
|
23 |
A |
769 |
769 |
0.72 |
|
|
|
24 |
A |
476 |
476 |
3.97 |
|
|
|
25 |
A |
309 |
309 |
1.09 |
|
|
|
26 |
A |
222 |
222 |
1.49 |
|
|
|
27 |
A |
141 |
141 |
2.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21293.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21293.5 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 B1B95/Def2TZVPP
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.789 |
0.508 |
0.299 |
C2 |
-0.591 |
0.649 |
-0.284 |
C3 |
-1.522 |
-0.479 |
0.117 |
F4 |
1.392 |
-0.650 |
-0.172 |
H5 |
1.431 |
1.343 |
0.021 |
H6 |
0.755 |
0.434 |
1.387 |
H7 |
-0.506 |
0.705 |
-1.370 |
H8 |
-0.990 |
1.610 |
0.047 |
H9 |
-2.506 |
-0.357 |
-0.330 |
H10 |
-1.125 |
-1.439 |
-0.203 |
H11 |
-1.649 |
-0.515 |
1.199 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 | | 1.5051 | 2.5197 | 1.3871 | 1.0896 | 1.0910 | 2.1213 | 2.1083 | 3.4639 | 2.7759 | 2.7931 |
C2 | 1.5051 | | 1.5174 | 2.3734 | 2.1590 | 2.1565 | 1.0902 | 1.0914 | 2.1634 | 2.1576 | 2.1623 | C3 | 2.5197 | 1.5174 | | 2.9334 | 3.4713 | 2.7620 | 2.1557 | 2.1566 | 1.0876 | 1.0873 | 1.0894 | F4 | 1.3871 | 2.3734 | 2.9334 | | 2.0026 | 2.0021 | 2.6213 | 3.2907 | 3.9121 | 2.6380 | 3.3386 | H5 | 1.0896 | 2.1590 | 3.4713 | 2.0026 | | 1.7750 | 2.4678 | 2.4359 | 4.3020 | 3.7846 | 3.7851 | H6 | 1.0910 | 2.1565 | 2.7620 | 2.0021 | 1.7750 | | 3.0431 | 2.4947 | 3.7686 | 3.0932 | 2.5913 | H7 | 2.1213 | 1.0902 | 2.1557 | 2.6213 | 2.4678 | 3.0431 | | 1.7496 | 2.4917 | 2.5185 | 3.0648 | H8 | 2.1083 | 1.0914 | 2.1566 | 3.2907 | 2.4359 | 2.4947 | 1.7496 | | 2.5106 | 3.0622 | 2.5047 | H9 | 3.4639 | 2.1634 | 1.0876 | 3.9121 | 4.3020 | 3.7686 | 2.4917 | 2.5106 | | 1.7597 | 1.7593 | H10 | 2.7759 | 2.1576 | 1.0873 | 2.6380 | 3.7846 | 3.0932 | 2.5185 | 3.0622 | 1.7597 | | 1.7591 | H11 | 2.7931 | 2.1623 | 1.0894 | 3.3386 | 3.7851 | 2.5913 | 3.0648 | 2.5047 | 1.7593 | 1.7591 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.950 |
|
C1 |
C2 |
H7 |
108.587 |
C1 |
C2 |
H8 |
107.512 |
|
C2 |
C1 |
F4 |
110.229 |
C2 |
C1 |
H5 |
111.630 |
|
C2 |
C1 |
H6 |
111.339 |
C2 |
C3 |
H9 |
111.225 |
|
C2 |
C3 |
H10 |
110.778 |
C2 |
C3 |
H11 |
111.023 |
|
C3 |
C2 |
H7 |
110.453 |
C3 |
C2 |
H8 |
110.453 |
|
F4 |
C1 |
H5 |
107.301 |
F4 |
C1 |
H6 |
107.183 |
|
H5 |
C1 |
H6 |
108.976 |
H7 |
C2 |
H8 |
106.641 |
|
H9 |
C3 |
H10 |
108.017 |
H9 |
C3 |
H11 |
107.821 |
|
H10 |
C3 |
H11 |
107.834 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.066 |
|
|
|
2 |
C |
-0.141 |
|
|
|
3 |
C |
-0.277 |
|
|
|
4 |
F |
-0.246 |
|
|
|
5 |
H |
0.086 |
|
|
|
6 |
H |
0.074 |
|
|
|
7 |
H |
0.085 |
|
|
|
8 |
H |
0.071 |
|
|
|
9 |
H |
0.093 |
|
|
|
10 |
H |
0.105 |
|
|
|
11 |
H |
0.083 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.016 |
1.453 |
0.458 |
1.831 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.995 |
1.704 |
0.686 |
y |
1.704 |
-25.469 |
-0.018 |
z |
0.686 |
-0.018 |
-24.793 |
|
Traceless |
| x | y | z |
x |
-1.864 |
1.704 |
0.686 |
y |
1.704 |
0.425 |
-0.018 |
z |
0.686 |
-0.018 |
1.439 |
|
Polar |
3z2-r2 | 2.878 |
x2-y2 | -1.526 |
xy | 1.704 |
xz | 0.686 |
yz | -0.018 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.138 |
0.265 |
0.058 |
y |
0.265 |
5.704 |
-0.037 |
z |
0.058 |
-0.037 |
5.456 |
<r2> (average value of r
2) Å
2
<r2> |
90.932 |
(<r2>)1/2 |
9.536 |