Vibrational Frequencies calculated at B97D3/cc-pVDZ
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' |
3238 |
3210 |
0.45 |
129.28 |
0.11 |
0.20 |
2 |
A' |
3212 |
3185 |
0.20 |
66.10 |
0.66 |
0.79 |
3 |
A' |
3188 |
3160 |
2.30 |
97.63 |
0.38 |
0.56 |
4 |
A' |
1555 |
1542 |
7.94 |
2.72 |
0.06 |
0.11 |
5 |
A' |
1433 |
1421 |
26.22 |
25.72 |
0.35 |
0.51 |
6 |
A' |
1357 |
1345 |
3.59 |
3.54 |
0.10 |
0.19 |
7 |
A' |
1201 |
1191 |
5.18 |
13.45 |
0.20 |
0.34 |
8 |
A' |
1106 |
1097 |
21.38 |
4.96 |
0.62 |
0.77 |
9 |
A' |
1095 |
1086 |
5.98 |
8.50 |
0.13 |
0.23 |
10 |
A' |
1014 |
1005 |
10.23 |
4.76 |
0.72 |
0.84 |
11 |
A' |
913 |
905 |
6.79 |
4.49 |
0.70 |
0.82 |
12 |
A' |
893 |
885 |
0.95 |
0.56 |
0.35 |
0.51 |
13 |
A' |
815 |
808 |
19.97 |
4.93 |
0.14 |
0.25 |
14 |
A" |
869 |
862 |
4.34 |
1.90 |
0.75 |
0.86 |
15 |
A" |
824 |
817 |
0.40 |
0.27 |
0.75 |
0.86 |
16 |
A" |
754 |
748 |
44.95 |
1.35 |
0.75 |
0.86 |
17 |
A" |
630 |
625 |
2.44 |
0.39 |
0.75 |
0.86 |
18 |
A" |
594 |
589 |
11.68 |
1.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12345.1 cm
-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 12240.2 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.125 |
|
|
|
2 |
C |
0.148 |
|
|
|
3 |
C |
0.214 |
|
|
|
4 |
N |
-0.117 |
|
|
|
5 |
O |
-0.138 |
|
|
|
6 |
H |
-0.013 |
|
|
|
7 |
H |
0.009 |
|
|
|
8 |
H |
0.021 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.321 |
1.408 |
0.000 |
2.715 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.174 |
-2.391 |
0.000 |
y |
-2.391 |
-24.870 |
0.000 |
z |
0.000 |
0.000 |
-29.600 |
|
Traceless |
| x | y | z |
x |
-0.940 |
-2.391 |
0.000 |
y |
-2.391 |
4.017 |
0.000 |
z |
0.000 |
0.000 |
-3.078 |
|
Polar |
3z2-r2 | -6.155 |
x2-y2 | -3.305 |
xy | -2.391 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.241 |
-0.260 |
0.000 |
y |
-0.260 |
7.089 |
0.000 |
z |
0.000 |
0.000 |
2.710 |
<r2> (average value of r
2) Å
2
<r2> |
77.663 |
(<r2>)1/2 |
8.813 |