Vibrational Frequencies calculated at HF/Def2TZVPP
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' |
3438 |
3116 |
0.34 |
105.93 |
0.11 |
0.19 |
2 |
A' |
3413 |
3093 |
0.24 |
42.14 |
0.69 |
0.81 |
3 |
A' |
3393 |
3076 |
3.71 |
84.90 |
0.37 |
0.54 |
4 |
A' |
1777 |
1611 |
20.35 |
1.98 |
0.72 |
0.84 |
5 |
A' |
1619 |
1467 |
49.40 |
48.70 |
0.14 |
0.24 |
6 |
A' |
1532 |
1388 |
19.54 |
2.37 |
0.75 |
0.86 |
7 |
A' |
1377 |
1248 |
9.96 |
12.14 |
0.21 |
0.35 |
8 |
A' |
1267 |
1148 |
26.04 |
4.43 |
0.14 |
0.24 |
9 |
A' |
1215 |
1101 |
13.35 |
14.09 |
0.25 |
0.41 |
10 |
A' |
1103 |
1000 |
3.36 |
1.57 |
0.10 |
0.18 |
11 |
A' |
1039 |
941 |
58.15 |
4.13 |
0.17 |
0.29 |
12 |
A' |
1008 |
913 |
8.86 |
3.59 |
0.73 |
0.84 |
13 |
A' |
997 |
904 |
0.66 |
1.95 |
0.54 |
0.70 |
14 |
A" |
1051 |
952 |
4.57 |
1.96 |
0.75 |
0.86 |
15 |
A" |
1032 |
935 |
0.13 |
0.58 |
0.75 |
0.86 |
16 |
A" |
872 |
791 |
66.42 |
0.09 |
0.75 |
0.86 |
17 |
A" |
704 |
638 |
2.92 |
0.23 |
0.75 |
0.86 |
18 |
A" |
648 |
587 |
17.61 |
0.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13741.5 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 12455.3 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.231 |
|
|
|
2 |
C |
0.110 |
|
|
|
3 |
C |
0.193 |
|
|
|
4 |
N |
-0.177 |
|
|
|
5 |
O |
-0.216 |
|
|
|
6 |
H |
0.104 |
|
|
|
7 |
H |
0.101 |
|
|
|
8 |
H |
0.117 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.750 |
1.537 |
0.000 |
3.150 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.788 |
-2.882 |
0.000 |
y |
-2.882 |
-24.878 |
0.000 |
z |
0.000 |
0.000 |
-30.313 |
|
Traceless |
| x | y | z |
x |
-1.193 |
-2.882 |
0.000 |
y |
-2.882 |
4.673 |
0.000 |
z |
0.000 |
0.000 |
-3.480 |
|
Polar |
3z2-r2 | -6.959 |
x2-y2 | -3.910 |
xy | -2.882 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.403 |
-0.276 |
0.000 |
y |
-0.276 |
6.695 |
0.000 |
z |
0.000 |
0.000 |
3.889 |
<r2> (average value of r
2) Å
2
<r2> |
75.064 |
(<r2>)1/2 |
8.664 |