Vibrational Frequencies calculated at wB97X-D/SDD
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' |
3281 |
3281 |
16.98 |
|
|
|
2 |
A' |
3273 |
3273 |
16.14 |
|
|
|
3 |
A' |
3261 |
3261 |
7.36 |
|
|
|
4 |
A' |
3254 |
3254 |
7.34 |
|
|
|
5 |
A' |
3241 |
3241 |
0.88 |
|
|
|
6 |
A' |
1681 |
1681 |
6.43 |
|
|
|
7 |
A' |
1671 |
1671 |
4.90 |
|
|
|
8 |
A' |
1546 |
1546 |
81.99 |
|
|
|
9 |
A' |
1520 |
1520 |
32.29 |
|
|
|
10 |
A' |
1494 |
1494 |
89.33 |
|
|
|
11 |
A' |
1393 |
1393 |
18.25 |
|
|
|
12 |
A' |
1371 |
1371 |
8.34 |
|
|
|
13 |
A' |
1237 |
1237 |
10.15 |
|
|
|
14 |
A' |
1222 |
1222 |
2.65 |
|
|
|
15 |
A' |
1183 |
1183 |
144.84 |
|
|
|
16 |
A' |
1125 |
1125 |
7.91 |
|
|
|
17 |
A' |
1055 |
1055 |
4.30 |
|
|
|
18 |
A' |
1027 |
1027 |
0.91 |
|
|
|
19 |
A' |
837 |
837 |
26.94 |
|
|
|
20 |
A' |
681 |
681 |
15.82 |
|
|
|
21 |
A' |
634 |
634 |
0.11 |
|
|
|
22 |
A' |
455 |
455 |
0.25 |
|
|
|
23 |
A' |
262 |
262 |
2.30 |
|
|
|
24 |
A" |
1067 |
1067 |
0.18 |
|
|
|
25 |
A" |
1052 |
1052 |
0.07 |
|
|
|
26 |
A" |
1005 |
1005 |
8.58 |
|
|
|
27 |
A" |
906 |
906 |
0.04 |
|
|
|
28 |
A" |
811 |
811 |
86.78 |
|
|
|
29 |
A" |
719 |
719 |
46.45 |
|
|
|
30 |
A" |
492 |
492 |
5.47 |
|
|
|
31 |
A" |
426 |
426 |
0.04 |
|
|
|
32 |
A" |
254 |
254 |
0.18 |
|
|
|
33 |
A" |
115 |
115 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21774.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21774.8 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.148 |
|
|
|
2 |
C |
-0.273 |
|
|
|
3 |
C |
-0.198 |
|
|
|
4 |
C |
-0.210 |
|
|
|
5 |
C |
-0.204 |
|
|
|
6 |
C |
-0.288 |
|
|
|
7 |
N |
0.016 |
|
|
|
8 |
O |
-0.230 |
|
|
|
9 |
H |
0.272 |
|
|
|
10 |
H |
0.235 |
|
|
|
11 |
H |
0.235 |
|
|
|
12 |
H |
0.237 |
|
|
|
13 |
H |
0.260 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.368 |
-4.172 |
0.000 |
4.391 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.132 |
3.155 |
0.000 |
y |
3.155 |
-49.407 |
0.000 |
z |
0.000 |
0.000 |
-48.147 |
|
Traceless |
| x | y | z |
x |
7.644 |
3.155 |
0.000 |
y |
3.155 |
-4.767 |
0.000 |
z |
0.000 |
0.000 |
-2.877 |
|
Polar |
3z2-r2 | -5.755 |
x2-y2 | 8.274 |
xy | 3.155 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.069 |
-1.888 |
0.000 |
y |
-1.888 |
14.392 |
0.000 |
z |
0.000 |
0.000 |
4.257 |
<r2> (average value of r
2) Å
2
<r2> |
253.285 |
(<r2>)1/2 |
15.915 |