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S1C2
Vibrational Frequencies calculated at M06-2X/Def2TZVPP
Geometric Data calculated at M06-2X/Def2TZVPP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at M06-2X/Def2TZVPP
| hartrees |
Energy at 0K | -218.365418 |
Energy at 298.15K | |
HF Energy | -218.365418 |
Nuclear repulsion energy | 130.897777 |
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 M06-2X/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 |
3151 |
3151 |
16.42 |
|
|
|
2 |
A |
3136 |
3136 |
37.09 |
|
|
|
3 |
A |
3123 |
3123 |
30.46 |
|
|
|
4 |
A |
3104 |
3104 |
10.95 |
|
|
|
5 |
A |
3070 |
3070 |
32.16 |
|
|
|
6 |
A |
3064 |
3064 |
19.77 |
|
|
|
7 |
A |
3060 |
3060 |
9.98 |
|
|
|
8 |
A |
1523 |
1523 |
2.31 |
|
|
|
9 |
A |
1513 |
1513 |
7.18 |
|
|
|
10 |
A |
1504 |
1504 |
7.63 |
|
|
|
11 |
A |
1480 |
1480 |
2.45 |
|
|
|
12 |
A |
1434 |
1434 |
10.75 |
|
|
|
13 |
A |
1418 |
1418 |
4.63 |
|
|
|
14 |
A |
1384 |
1384 |
0.19 |
|
|
|
15 |
A |
1308 |
1308 |
1.99 |
|
|
|
16 |
A |
1285 |
1285 |
1.71 |
|
|
|
17 |
A |
1185 |
1185 |
1.67 |
|
|
|
18 |
A |
1142 |
1142 |
33.67 |
|
|
|
19 |
A |
1113 |
1113 |
41.75 |
|
|
|
20 |
A |
1001 |
1001 |
37.05 |
|
|
|
21 |
A |
931 |
931 |
2.60 |
|
|
|
22 |
A |
894 |
894 |
3.58 |
|
|
|
23 |
A |
778 |
778 |
0.60 |
|
|
|
24 |
A |
486 |
486 |
3.89 |
|
|
|
25 |
A |
323 |
323 |
1.11 |
|
|
|
26 |
A |
232 |
232 |
1.65 |
|
|
|
27 |
A |
141 |
141 |
2.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21390.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21390.2 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 M06-2X/Def2TZVPP
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.793 |
0.509 |
0.301 |
C2 |
-0.591 |
0.657 |
-0.286 |
C3 |
-1.518 |
-0.482 |
0.119 |
F4 |
1.384 |
-0.653 |
-0.174 |
H5 |
1.442 |
1.340 |
0.025 |
H6 |
0.755 |
0.428 |
1.390 |
H7 |
-0.504 |
0.711 |
-1.373 |
H8 |
-0.993 |
1.616 |
0.051 |
H9 |
-2.506 |
-0.362 |
-0.323 |
H10 |
-1.114 |
-1.439 |
-0.209 |
H11 |
-1.636 |
-0.519 |
1.203 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 | | 1.5105 | 2.5209 | 1.3876 | 1.0908 | 1.0925 | 2.1277 | 2.1158 | 3.4687 | 2.7730 | 2.7872 |
C2 | 1.5105 | | 1.5232 | 2.3725 | 2.1675 | 2.1623 | 1.0919 | 1.0928 | 2.1697 | 2.1615 | 2.1660 | C3 | 2.5209 | 1.5232 | | 2.9220 | 3.4776 | 2.7595 | 2.1626 | 2.1633 | 1.0891 | 1.0892 | 1.0913 | F4 | 1.3876 | 2.3725 | 2.9220 | | 2.0037 | 2.0027 | 2.6199 | 3.2935 | 3.9042 | 2.6191 | 3.3221 | H5 | 1.0908 | 2.1675 | 3.4776 | 2.0037 | | 1.7803 | 2.4774 | 2.4511 | 4.3139 | 3.7832 | 3.7845 | H6 | 1.0925 | 2.1623 | 2.7595 | 2.0027 | 1.7803 | | 3.0502 | 2.5026 | 3.7683 | 3.0881 | 2.5792 | H7 | 2.1277 | 1.0919 | 2.1626 | 2.6199 | 2.4774 | 3.0502 | | 1.7560 | 2.5025 | 2.5203 | 3.0709 | H8 | 2.1158 | 1.0928 | 2.1633 | 3.2935 | 2.4511 | 2.5026 | 1.7560 | | 2.5179 | 3.0679 | 2.5096 | H9 | 3.4687 | 2.1697 | 1.0891 | 3.9042 | 4.3139 | 3.7683 | 2.5025 | 2.5179 | | 1.7642 | 1.7637 | H10 | 2.7730 | 2.1615 | 1.0892 | 2.6191 | 3.7832 | 3.0881 | 2.5203 | 3.0679 | 1.7642 | | 1.7637 | H11 | 2.7872 | 2.1660 | 1.0913 | 3.3221 | 3.7845 | 2.5792 | 3.0709 | 2.5096 | 1.7637 | 1.7637 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.400 |
|
C1 |
C2 |
H7 |
108.622 |
C1 |
C2 |
H8 |
107.647 |
|
C2 |
C1 |
F4 |
109.824 |
C2 |
C1 |
H5 |
111.851 |
|
C2 |
C1 |
H6 |
111.330 |
C2 |
C3 |
H9 |
111.230 |
|
C2 |
C3 |
H10 |
110.568 |
C2 |
C3 |
H11 |
110.807 |
|
C3 |
C2 |
H7 |
110.497 |
C3 |
C2 |
H8 |
110.496 |
|
F4 |
C1 |
H5 |
107.283 |
F4 |
C1 |
H6 |
107.104 |
|
H5 |
C1 |
H6 |
109.255 |
H7 |
C2 |
H8 |
106.985 |
|
H9 |
C3 |
H10 |
108.171 |
H9 |
C3 |
H11 |
107.972 |
|
H10 |
C3 |
H11 |
107.971 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.034 |
|
|
|
2 |
C |
-0.186 |
|
|
|
3 |
C |
-0.330 |
|
|
|
4 |
F |
-0.247 |
|
|
|
5 |
H |
0.107 |
|
|
|
6 |
H |
0.093 |
|
|
|
7 |
H |
0.103 |
|
|
|
8 |
H |
0.086 |
|
|
|
9 |
H |
0.114 |
|
|
|
10 |
H |
0.128 |
|
|
|
11 |
H |
0.099 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.013 |
1.483 |
0.478 |
1.859 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.139 |
1.765 |
0.714 |
y |
1.765 |
-25.684 |
-0.022 |
z |
0.714 |
-0.022 |
-24.980 |
|
Traceless |
| x | y | z |
x |
-1.807 |
1.765 |
0.714 |
y |
1.765 |
0.375 |
-0.022 |
z |
0.714 |
-0.022 |
1.432 |
|
Polar |
3z2-r2 | 2.863 |
x2-y2 | -1.455 |
xy | 1.765 |
xz | 0.714 |
yz | -0.022 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.039 |
0.252 |
0.048 |
y |
0.252 |
5.642 |
-0.028 |
z |
0.048 |
-0.028 |
5.396 |
<r2> (average value of r
2) Å
2
<r2> |
90.972 |
(<r2>)1/2 |
9.538 |