Vibrational Frequencies calculated at B97D3/daug-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' |
3534 |
3534 |
17.70 |
100.49 |
0.16 |
0.27 |
2 |
A' |
3064 |
3064 |
15.55 |
43.47 |
0.70 |
0.83 |
3 |
A' |
2971 |
2971 |
62.39 |
239.92 |
0.03 |
0.06 |
4 |
A' |
2851 |
2851 |
99.14 |
117.12 |
0.31 |
0.47 |
5 |
A' |
1732 |
1732 |
479.12 |
19.99 |
0.25 |
0.40 |
6 |
A' |
1500 |
1500 |
14.42 |
7.78 |
0.72 |
0.84 |
7 |
A' |
1444 |
1444 |
0.84 |
9.73 |
0.31 |
0.47 |
8 |
A' |
1434 |
1434 |
7.32 |
2.55 |
0.39 |
0.57 |
9 |
A' |
1363 |
1363 |
9.67 |
3.19 |
0.73 |
0.84 |
10 |
A' |
1267 |
1267 |
102.09 |
7.38 |
0.43 |
0.60 |
11 |
A' |
1126 |
1126 |
35.55 |
2.65 |
0.69 |
0.82 |
12 |
A' |
985 |
985 |
38.79 |
3.21 |
0.17 |
0.29 |
13 |
A' |
596 |
596 |
11.71 |
6.37 |
0.18 |
0.30 |
14 |
A' |
337 |
337 |
7.15 |
0.34 |
0.10 |
0.19 |
15 |
A" |
3020 |
3020 |
29.39 |
101.99 |
0.75 |
0.86 |
16 |
A" |
1455 |
1455 |
5.19 |
6.81 |
0.75 |
0.86 |
17 |
A" |
1125 |
1125 |
0.37 |
0.54 |
0.75 |
0.86 |
18 |
A" |
996 |
996 |
3.15 |
1.91 |
0.75 |
0.86 |
19 |
A" |
600 |
600 |
99.37 |
0.14 |
0.75 |
0.86 |
20 |
A" |
198 |
198 |
0.50 |
2.66 |
0.75 |
0.86 |
21 |
A" |
104 |
104 |
0.45 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15850.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15850.0 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.087 |
|
|
|
2 |
O |
-1.193 |
|
|
|
3 |
N |
-0.289 |
|
|
|
4 |
C |
-0.841 |
|
|
|
5 |
H |
1.028 |
|
|
|
6 |
H |
0.234 |
|
|
|
7 |
H |
0.347 |
|
|
|
8 |
H |
0.314 |
|
|
|
9 |
H |
0.314 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.069 |
2.865 |
0.000 |
4.198 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.174 |
-1.245 |
0.000 |
y |
-1.245 |
7.082 |
0.000 |
z |
0.000 |
0.000 |
4.557 |
<r2> (average value of r
2) Å
2
<r2> |
89.806 |
(<r2>)1/2 |
9.477 |