Vibrational Frequencies calculated at wB97X-D/6-31+G**
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' |
3325 |
3166 |
0.18 |
126.26 |
0.11 |
0.20 |
2 |
A' |
3304 |
3146 |
0.16 |
44.19 |
0.75 |
0.86 |
3 |
A' |
3286 |
3129 |
0.92 |
90.66 |
0.42 |
0.59 |
4 |
A' |
1638 |
1560 |
12.01 |
2.59 |
0.04 |
0.08 |
5 |
A' |
1504 |
1433 |
36.55 |
42.29 |
0.22 |
0.36 |
6 |
A' |
1429 |
1361 |
6.95 |
3.24 |
0.15 |
0.26 |
7 |
A' |
1273 |
1212 |
8.83 |
14.39 |
0.13 |
0.23 |
8 |
A' |
1185 |
1129 |
17.72 |
1.86 |
0.35 |
0.51 |
9 |
A' |
1147 |
1092 |
10.29 |
14.35 |
0.12 |
0.21 |
10 |
A' |
1057 |
1007 |
3.94 |
2.58 |
0.51 |
0.67 |
11 |
A' |
962 |
916 |
39.72 |
5.18 |
0.16 |
0.28 |
12 |
A' |
935 |
890 |
4.82 |
3.36 |
0.59 |
0.74 |
13 |
A' |
930 |
886 |
1.83 |
1.95 |
0.67 |
0.80 |
14 |
A" |
926 |
881 |
6.43 |
0.74 |
0.75 |
0.86 |
15 |
A" |
894 |
852 |
0.04 |
0.49 |
0.75 |
0.86 |
16 |
A" |
791 |
754 |
72.18 |
0.03 |
0.75 |
0.86 |
17 |
A" |
655 |
624 |
1.39 |
0.37 |
0.75 |
0.86 |
18 |
A" |
612 |
582 |
15.40 |
0.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12926.7 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 12310.1 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.054 |
|
|
|
2 |
C |
-0.127 |
|
|
|
3 |
C |
-0.082 |
|
|
|
4 |
N |
-0.262 |
|
|
|
5 |
O |
-0.031 |
|
|
|
6 |
H |
0.183 |
|
|
|
7 |
H |
0.185 |
|
|
|
8 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.744 |
1.619 |
0.000 |
3.186 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.728 |
-2.765 |
0.000 |
y |
-2.765 |
-24.986 |
0.000 |
z |
0.000 |
0.000 |
-30.352 |
|
Traceless |
| x | y | z |
x |
-1.059 |
-2.765 |
0.000 |
y |
-2.765 |
4.554 |
0.000 |
z |
0.000 |
0.000 |
-3.495 |
|
Polar |
3z2-r2 | -6.990 |
x2-y2 | -3.742 |
xy | -2.765 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.760 |
-0.120 |
0.000 |
y |
-0.120 |
7.211 |
0.000 |
z |
0.000 |
0.000 |
4.006 |
<r2> (average value of r
2) Å
2
<r2> |
76.604 |
(<r2>)1/2 |
8.752 |