Vibrational Frequencies calculated at wB97X-D/cc-pVTZ
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' |
3299 |
3154 |
0.57 |
107.76 |
0.33 |
0.49 |
2 |
A' |
3136 |
2998 |
15.81 |
82.72 |
0.72 |
0.84 |
3 |
A' |
3051 |
2917 |
73.30 |
188.23 |
0.10 |
0.19 |
4 |
A' |
3047 |
2913 |
27.99 |
182.16 |
0.02 |
0.05 |
5 |
A' |
1889 |
1806 |
15.69 |
60.83 |
0.18 |
0.31 |
6 |
A' |
1530 |
1463 |
4.42 |
11.79 |
0.34 |
0.51 |
7 |
A' |
1488 |
1423 |
10.11 |
12.33 |
0.62 |
0.76 |
8 |
A' |
1414 |
1351 |
0.36 |
6.31 |
0.58 |
0.73 |
9 |
A' |
1200 |
1147 |
4.12 |
6.90 |
0.45 |
0.62 |
10 |
A' |
1095 |
1046 |
4.41 |
4.30 |
0.15 |
0.26 |
11 |
A' |
1078 |
1031 |
35.31 |
1.02 |
0.34 |
0.51 |
12 |
A' |
988 |
945 |
5.69 |
8.32 |
0.31 |
0.47 |
13 |
A' |
946 |
904 |
15.55 |
6.25 |
0.41 |
0.58 |
14 |
A' |
689 |
659 |
1.00 |
14.65 |
0.57 |
0.73 |
15 |
A' |
324 |
310 |
1.87 |
1.57 |
0.74 |
0.85 |
16 |
A" |
3116 |
2979 |
39.96 |
98.24 |
0.75 |
0.86 |
17 |
A" |
3109 |
2973 |
22.08 |
84.67 |
0.75 |
0.86 |
18 |
A" |
1485 |
1420 |
8.76 |
7.71 |
0.75 |
0.86 |
19 |
A" |
1128 |
1079 |
1.17 |
1.34 |
0.75 |
0.86 |
20 |
A" |
1062 |
1015 |
0.74 |
3.10 |
0.75 |
0.86 |
21 |
A" |
994 |
950 |
2.51 |
3.76 |
0.75 |
0.86 |
22 |
A" |
750 |
717 |
33.02 |
0.88 |
0.75 |
0.86 |
23 |
A" |
303 |
289 |
12.82 |
0.65 |
0.75 |
0.86 |
24 |
A" |
161 |
154 |
0.39 |
0.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18640.8 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 17820.6 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.063 |
|
|
|
2 |
C |
-0.218 |
|
|
|
3 |
C |
-0.202 |
|
|
|
4 |
C |
-0.195 |
|
|
|
5 |
H |
0.080 |
|
|
|
6 |
H |
0.080 |
|
|
|
7 |
H |
0.112 |
|
|
|
8 |
H |
0.092 |
|
|
|
9 |
H |
0.094 |
|
|
|
10 |
H |
0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.169 |
0.918 |
0.000 |
0.933 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.344 |
-0.623 |
0.000 |
y |
-0.623 |
-25.085 |
0.000 |
z |
0.000 |
0.000 |
-25.513 |
|
Traceless |
| x | y | z |
x |
1.955 |
-0.623 |
0.000 |
y |
-0.623 |
-0.656 |
0.000 |
z |
0.000 |
0.000 |
-1.299 |
|
Polar |
3z2-r2 | -2.597 |
x2-y2 | 1.741 |
xy | -0.623 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.221 |
-0.548 |
0.000 |
y |
-0.548 |
7.591 |
0.000 |
z |
0.000 |
0.000 |
5.067 |
<r2> (average value of r
2) Å
2
<r2> |
79.723 |
(<r2>)1/2 |
8.929 |