Vibrational Frequencies calculated at wB97X-D/6-311G**
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 |
3011 |
16.72 |
81.14 |
0.65 |
0.79 |
2 |
A' |
3047 |
2914 |
45.31 |
166.59 |
0.01 |
0.02 |
3 |
A' |
2431 |
2325 |
1111.98 |
2.08 |
0.03 |
0.07 |
4 |
A' |
1543 |
1476 |
3.44 |
11.63 |
0.15 |
0.26 |
5 |
A' |
1496 |
1431 |
10.80 |
18.44 |
0.64 |
0.78 |
6 |
A' |
1469 |
1405 |
31.72 |
15.47 |
0.46 |
0.63 |
7 |
A' |
1162 |
1111 |
15.31 |
2.24 |
0.60 |
0.75 |
8 |
A' |
903 |
863 |
31.88 |
8.06 |
0.20 |
0.34 |
9 |
A' |
653 |
624 |
32.58 |
0.38 |
0.66 |
0.79 |
10 |
A' |
167 |
159 |
17.80 |
1.61 |
0.69 |
0.82 |
11 |
A" |
3118 |
2983 |
23.06 |
72.34 |
0.75 |
0.86 |
12 |
A" |
1514 |
1448 |
7.87 |
14.56 |
0.75 |
0.86 |
13 |
A" |
1137 |
1088 |
0.00 |
1.75 |
0.75 |
0.86 |
14 |
A" |
611 |
584 |
29.91 |
0.69 |
0.75 |
0.86 |
15 |
A" |
60 |
57 |
2.58 |
1.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11228.2 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 10739.8 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.190 |
|
|
|
2 |
N |
-0.427 |
|
|
|
3 |
C |
0.499 |
|
|
|
4 |
O |
-0.298 |
|
|
|
5 |
H |
0.142 |
|
|
|
6 |
H |
0.137 |
|
|
|
7 |
H |
0.137 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.565 |
1.523 |
0.000 |
2.983 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.195 |
-0.540 |
0.000 |
y |
-0.540 |
-24.691 |
0.000 |
z |
0.000 |
0.000 |
-22.333 |
|
Traceless |
| x | y | z |
x |
1.317 |
-0.540 |
0.000 |
y |
-0.540 |
-2.427 |
0.000 |
z |
0.000 |
0.000 |
1.110 |
|
Polar |
3z2-r2 | 2.220 |
x2-y2 | 2.496 |
xy | -0.540 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.486 |
1.839 |
0.000 |
y |
1.839 |
5.428 |
0.000 |
z |
0.000 |
0.000 |
2.948 |
<r2> (average value of r
2) Å
2
<r2> |
83.054 |
(<r2>)1/2 |
9.113 |