Vibrational Frequencies calculated at B2PLYP/daug-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' |
3586 |
3586 |
26.75 |
87.67 |
0.69 |
0.82 |
2 |
A' |
3423 |
3423 |
6.60 |
336.62 |
0.22 |
0.36 |
3 |
A' |
2955 |
2955 |
102.44 |
167.63 |
0.46 |
0.63 |
4 |
A' |
1690 |
1690 |
17.79 |
14.61 |
0.64 |
0.78 |
5 |
A' |
1429 |
1429 |
16.98 |
16.29 |
0.13 |
0.23 |
6 |
A' |
1383 |
1383 |
12.45 |
7.52 |
0.16 |
0.28 |
7 |
A' |
1071 |
1071 |
21.52 |
10.58 |
0.24 |
0.39 |
8 |
A" |
1150 |
1150 |
10.57 |
0.30 |
0.75 |
0.86 |
9 |
A" |
805 |
805 |
148.48 |
0.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8745.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8745.9 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 B2PLYP/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.113 |
|
|
|
2 |
N |
0.295 |
|
|
|
3 |
H |
-0.345 |
|
|
|
4 |
H |
-0.028 |
|
|
|
5 |
H |
-0.036 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.335 |
-3.245 |
0.000 |
3.509 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.489 |
-2.391 |
-0.004 |
y |
-2.391 |
-13.966 |
-0.007 |
z |
-0.004 |
-0.007 |
-14.303 |
|
Traceless |
| x | y | z |
x |
1.645 |
-2.391 |
-0.004 |
y |
-2.391 |
-0.569 |
-0.007 |
z |
-0.004 |
-0.007 |
-1.076 |
|
Polar |
3z2-r2 | -2.151 |
x2-y2 | 1.476 |
xy | -2.391 |
xz | -0.004 |
yz | -0.007 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.862 |
0.083 |
0.003 |
y |
0.083 |
4.879 |
0.002 |
z |
0.003 |
0.002 |
3.060 |
<r2> (average value of r
2) Å
2
<r2> |
20.274 |
(<r2>)1/2 |
4.503 |