Vibrational Frequencies calculated at B97D3/6-31G*
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' |
3249 |
3185 |
1.06 |
123.13 |
0.10 |
0.19 |
2 |
A' |
3226 |
3163 |
1.14 |
60.41 |
0.70 |
0.82 |
3 |
A' |
3203 |
3140 |
4.11 |
94.99 |
0.39 |
0.56 |
4 |
A' |
1567 |
1536 |
7.44 |
2.30 |
0.08 |
0.16 |
5 |
A' |
1438 |
1410 |
27.55 |
25.08 |
0.38 |
0.55 |
6 |
A' |
1374 |
1347 |
3.32 |
2.94 |
0.11 |
0.20 |
7 |
A' |
1221 |
1197 |
4.58 |
12.17 |
0.23 |
0.37 |
8 |
A' |
1129 |
1107 |
18.43 |
5.88 |
0.56 |
0.72 |
9 |
A' |
1106 |
1084 |
6.44 |
7.91 |
0.12 |
0.21 |
10 |
A' |
1031 |
1011 |
8.39 |
4.46 |
0.72 |
0.84 |
11 |
A' |
915 |
897 |
6.66 |
4.30 |
0.68 |
0.81 |
12 |
A' |
900 |
882 |
0.83 |
0.94 |
0.46 |
0.63 |
13 |
A' |
821 |
805 |
21.53 |
5.75 |
0.15 |
0.26 |
14 |
A" |
864 |
847 |
5.51 |
2.52 |
0.75 |
0.86 |
15 |
A" |
815 |
799 |
0.12 |
0.27 |
0.75 |
0.86 |
16 |
A" |
754 |
739 |
47.38 |
1.56 |
0.75 |
0.86 |
17 |
A" |
628 |
616 |
2.36 |
0.43 |
0.75 |
0.86 |
18 |
A" |
591 |
580 |
12.77 |
1.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12414.9 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 12171.5 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.235 |
|
|
|
2 |
C |
0.045 |
|
|
|
3 |
C |
0.136 |
|
|
|
4 |
N |
-0.159 |
|
|
|
5 |
O |
-0.300 |
|
|
|
6 |
H |
0.160 |
|
|
|
7 |
H |
0.172 |
|
|
|
8 |
H |
0.180 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.502 |
1.487 |
0.000 |
2.910 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.971 |
-2.438 |
0.000 |
y |
-2.438 |
-24.566 |
0.000 |
z |
0.000 |
0.000 |
-29.449 |
|
Traceless |
| x | y | z |
x |
-0.963 |
-2.438 |
0.000 |
y |
-2.438 |
4.144 |
0.000 |
z |
0.000 |
0.000 |
-3.180 |
|
Polar |
3z2-r2 | -6.361 |
x2-y2 | -3.405 |
xy | -2.438 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.116 |
-0.214 |
0.000 |
y |
-0.214 |
6.854 |
0.000 |
z |
0.000 |
0.000 |
2.467 |
<r2> (average value of r
2) Å
2
<r2> |
77.427 |
(<r2>)1/2 |
8.799 |