Vibrational Frequencies calculated at wB97X-D/aug-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' |
3305 |
3161 |
0.15 |
120.80 |
0.09 |
0.17 |
2 |
A' |
3280 |
3138 |
0.11 |
48.38 |
0.65 |
0.79 |
3 |
A' |
3263 |
3121 |
0.90 |
87.77 |
0.36 |
0.53 |
4 |
A' |
1630 |
1559 |
12.11 |
2.92 |
0.03 |
0.05 |
5 |
A' |
1493 |
1428 |
33.89 |
43.47 |
0.17 |
0.29 |
6 |
A' |
1425 |
1363 |
7.97 |
3.06 |
0.12 |
0.22 |
7 |
A' |
1269 |
1214 |
7.73 |
16.88 |
0.09 |
0.17 |
8 |
A' |
1178 |
1127 |
19.62 |
1.72 |
0.31 |
0.48 |
9 |
A' |
1143 |
1093 |
9.52 |
14.96 |
0.10 |
0.18 |
10 |
A' |
1052 |
1006 |
4.22 |
2.31 |
0.48 |
0.65 |
11 |
A' |
952 |
911 |
29.45 |
3.77 |
0.20 |
0.33 |
12 |
A' |
933 |
892 |
4.23 |
4.53 |
0.39 |
0.56 |
13 |
A' |
931 |
890 |
8.31 |
0.43 |
0.11 |
0.19 |
14 |
A" |
939 |
898 |
5.37 |
0.40 |
0.75 |
0.86 |
15 |
A" |
907 |
868 |
0.17 |
0.60 |
0.75 |
0.86 |
16 |
A" |
798 |
763 |
65.13 |
0.15 |
0.75 |
0.86 |
17 |
A" |
661 |
632 |
1.63 |
0.18 |
0.75 |
0.86 |
18 |
A" |
618 |
592 |
13.66 |
0.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12886.8 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12327.5 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.195 |
|
|
|
2 |
C |
-0.118 |
|
|
|
3 |
C |
-0.368 |
|
|
|
4 |
N |
-0.449 |
|
|
|
5 |
O |
-0.290 |
|
|
|
6 |
H |
0.372 |
|
|
|
7 |
H |
0.533 |
|
|
|
8 |
H |
0.514 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.571 |
1.534 |
0.000 |
2.994 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.449 |
-2.727 |
0.000 |
y |
-2.727 |
-25.067 |
0.000 |
z |
0.000 |
0.000 |
-30.054 |
|
Traceless |
| x | y | z |
x |
-0.888 |
-2.727 |
0.000 |
y |
-2.727 |
4.184 |
0.000 |
z |
0.000 |
0.000 |
-3.296 |
|
Polar |
3z2-r2 | -6.593 |
x2-y2 | -3.382 |
xy | -2.727 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.018 |
-0.090 |
0.000 |
y |
-0.090 |
7.612 |
0.000 |
z |
0.000 |
0.000 |
4.496 |
<r2> (average value of r
2) Å
2
<r2> |
76.047 |
(<r2>)1/2 |
8.720 |