Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
3490 |
3344 |
1.57 |
112.69 |
0.11 |
0.20 |
2 |
A' |
3094 |
2964 |
42.45 |
100.36 |
0.30 |
0.47 |
3 |
A' |
2990 |
2865 |
92.64 |
145.58 |
0.15 |
0.27 |
4 |
A' |
1665 |
1596 |
15.13 |
7.64 |
0.69 |
0.82 |
5 |
A' |
1491 |
1429 |
8.05 |
18.33 |
0.68 |
0.81 |
6 |
A' |
1457 |
1396 |
3.81 |
5.25 |
0.62 |
0.77 |
7 |
A' |
1188 |
1138 |
8.11 |
2.95 |
0.44 |
0.61 |
8 |
A' |
1081 |
1036 |
9.56 |
9.07 |
0.30 |
0.46 |
9 |
A' |
891 |
854 |
132.66 |
3.79 |
0.65 |
0.79 |
10 |
A" |
3568 |
3419 |
0.15 |
68.40 |
0.75 |
0.86 |
11 |
A" |
3136 |
3005 |
32.84 |
78.67 |
0.75 |
0.86 |
12 |
A" |
1512 |
1449 |
2.07 |
17.88 |
0.75 |
0.86 |
13 |
A" |
1363 |
1306 |
0.31 |
1.98 |
0.75 |
0.86 |
14 |
A" |
986 |
945 |
0.01 |
0.33 |
0.75 |
0.86 |
15 |
A" |
335 |
321 |
35.97 |
1.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14123.6 cm
-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 13533.2 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=FULLultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.002 |
|
|
|
2 |
N |
-0.225 |
|
|
|
3 |
H |
0.006 |
|
|
|
4 |
H |
0.031 |
|
|
|
5 |
H |
0.031 |
|
|
|
6 |
H |
0.077 |
|
|
|
7 |
H |
0.077 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.292 |
0.286 |
0.000 |
1.323 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.625 |
2.050 |
-0.002 |
y |
2.050 |
-14.228 |
-0.002 |
z |
-0.002 |
-0.002 |
-12.705 |
|
Traceless |
| x | y | z |
x |
-1.158 |
2.050 |
-0.002 |
y |
2.050 |
-0.563 |
-0.002 |
z |
-0.002 |
-0.002 |
1.722 |
|
Polar |
3z2-r2 | 3.443 |
x2-y2 | -0.397 |
xy | 2.050 |
xz | -0.002 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.654 |
0.163 |
0.000 |
y |
0.163 |
3.257 |
0.000 |
z |
0.000 |
0.000 |
2.970 |
<r2> (average value of r
2) Å
2
<r2> |
26.713 |
(<r2>)1/2 |
5.168 |