Vibrational Frequencies calculated at TPSSh/6-311+G(3df,2p)
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' |
3720 |
3720 |
40.91 |
|
|
|
2 |
A' |
3501 |
3501 |
3.88 |
|
|
|
3 |
A' |
3133 |
3133 |
13.42 |
|
|
|
4 |
A' |
3039 |
3039 |
7.14 |
|
|
|
5 |
A' |
1720 |
1720 |
237.21 |
|
|
|
6 |
A' |
1493 |
1493 |
24.61 |
|
|
|
7 |
A' |
1431 |
1431 |
51.93 |
|
|
|
8 |
A' |
1387 |
1387 |
9.10 |
|
|
|
9 |
A' |
1248 |
1248 |
83.42 |
|
|
|
10 |
A' |
1094 |
1094 |
160.09 |
|
|
|
11 |
A' |
1011 |
1011 |
59.17 |
|
|
|
12 |
A' |
864 |
864 |
1.41 |
|
|
|
13 |
A' |
537 |
537 |
40.36 |
|
|
|
14 |
A' |
409 |
409 |
1.57 |
|
|
|
15 |
A" |
3099 |
3099 |
7.33 |
|
|
|
16 |
A" |
1484 |
1484 |
7.95 |
|
|
|
17 |
A" |
1064 |
1064 |
3.93 |
|
|
|
18 |
A" |
840 |
840 |
24.91 |
|
|
|
19 |
A" |
625 |
625 |
113.14 |
|
|
|
20 |
A" |
517 |
517 |
19.55 |
|
|
|
21 |
A" |
126 |
126 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16169.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16169.8 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 TPSSh/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.870 |
|
|
|
2 |
C |
-0.047 |
|
|
|
3 |
N |
-0.956 |
|
|
|
4 |
O |
-0.566 |
|
|
|
5 |
H |
0.099 |
|
|
|
6 |
H |
0.109 |
|
|
|
7 |
H |
0.109 |
|
|
|
8 |
H |
0.153 |
|
|
|
9 |
H |
0.228 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.130 |
-1.150 |
0.000 |
1.612 |
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 |
6.244 |
0.074 |
0.000 |
y |
0.074 |
6.958 |
0.000 |
z |
0.000 |
0.000 |
4.402 |
<r2> (average value of r
2) Å
2
<r2> |
75.024 |
(<r2>)1/2 |
8.662 |