Vibrational Frequencies calculated at PBEPBE/TZVP
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' |
3184 |
3149 |
0.58 |
63.41 |
0.67 |
0.81 |
2 |
A' |
3087 |
3053 |
2.69 |
169.62 |
0.13 |
0.23 |
3 |
A' |
3064 |
3029 |
10.02 |
54.36 |
0.47 |
0.64 |
4 |
A' |
1622 |
1604 |
1.36 |
27.00 |
0.09 |
0.16 |
5 |
A' |
1493 |
1476 |
120.31 |
44.39 |
0.40 |
0.57 |
6 |
A' |
1365 |
1350 |
26.83 |
17.74 |
0.42 |
0.59 |
7 |
A' |
1243 |
1229 |
1.37 |
8.52 |
0.39 |
0.56 |
8 |
A' |
1096 |
1083 |
74.33 |
20.46 |
0.44 |
0.61 |
9 |
A' |
852 |
842 |
39.76 |
0.18 |
0.20 |
0.33 |
10 |
A' |
595 |
588 |
0.57 |
10.01 |
0.21 |
0.35 |
11 |
A' |
337 |
333 |
1.41 |
1.08 |
0.72 |
0.84 |
12 |
A" |
976 |
965 |
19.37 |
1.01 |
0.75 |
0.86 |
13 |
A" |
969 |
958 |
36.62 |
1.15 |
0.75 |
0.86 |
14 |
A" |
655 |
647 |
0.64 |
3.93 |
0.75 |
0.86 |
15 |
A" |
175 |
173 |
0.17 |
0.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10355.7 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 10239.7 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 PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.161 |
|
|
|
2 |
C |
-0.131 |
|
|
|
3 |
N |
0.045 |
|
|
|
4 |
O |
-0.144 |
|
|
|
5 |
H |
0.138 |
|
|
|
6 |
H |
0.143 |
|
|
|
7 |
H |
0.110 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.430 |
3.034 |
0.000 |
3.354 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.930 |
-0.020 |
0.000 |
y |
-0.020 |
-23.611 |
0.000 |
z |
0.000 |
0.000 |
-23.806 |
|
Traceless |
| x | y | z |
x |
0.779 |
-0.020 |
0.000 |
y |
-0.020 |
-0.243 |
0.000 |
z |
0.000 |
0.000 |
-0.535 |
|
Polar |
3z2-r2 | -1.071 |
x2-y2 | 0.681 |
xy | -0.020 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.163 |
2.248 |
0.000 |
y |
2.248 |
6.811 |
0.000 |
z |
0.000 |
0.000 |
3.015 |
<r2> (average value of r
2) Å
2
<r2> |
76.955 |
(<r2>)1/2 |
8.772 |