Vibrational Frequencies calculated at B1B95/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' |
3498 |
3362 |
0.05 |
|
|
|
2 |
A' |
3077 |
2958 |
26.72 |
|
|
|
3 |
A' |
3062 |
2943 |
2.80 |
|
|
|
4 |
A' |
2382 |
2290 |
13.68 |
|
|
|
5 |
A' |
1648 |
1584 |
19.71 |
|
|
|
6 |
A' |
1467 |
1410 |
3.28 |
|
|
|
7 |
A' |
1434 |
1378 |
3.65 |
|
|
|
8 |
A' |
1380 |
1326 |
19.38 |
|
|
|
9 |
A' |
1278 |
1229 |
3.52 |
|
|
|
10 |
A' |
1143 |
1099 |
13.71 |
|
|
|
11 |
A' |
1031 |
991 |
42.12 |
|
|
|
12 |
A' |
973 |
936 |
9.65 |
|
|
|
13 |
A' |
847 |
814 |
175.80 |
|
|
|
14 |
A' |
526 |
506 |
2.45 |
|
|
|
15 |
A' |
374 |
360 |
6.56 |
|
|
|
16 |
A' |
162 |
156 |
6.05 |
|
|
|
17 |
A" |
3581 |
3442 |
0.53 |
|
|
|
18 |
A" |
3133 |
3011 |
19.04 |
|
|
|
19 |
A" |
3107 |
2986 |
0.01 |
|
|
|
20 |
A" |
1381 |
1327 |
0.33 |
|
|
|
21 |
A" |
1291 |
1241 |
0.55 |
|
|
|
22 |
A" |
1145 |
1100 |
0.00 |
|
|
|
23 |
A" |
963 |
925 |
0.54 |
|
|
|
24 |
A" |
758 |
729 |
2.54 |
|
|
|
25 |
A" |
394 |
379 |
0.00 |
|
|
|
26 |
A" |
319 |
307 |
41.69 |
|
|
|
27 |
A" |
106 |
102 |
1.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20229.5 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 19444.6 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.085 |
|
|
|
2 |
H |
0.085 |
|
|
|
3 |
N |
-0.188 |
|
|
|
4 |
H |
0.054 |
|
|
|
5 |
H |
0.054 |
|
|
|
6 |
C |
0.022 |
|
|
|
7 |
H |
0.070 |
|
|
|
8 |
H |
0.070 |
|
|
|
9 |
C |
-0.029 |
|
|
|
10 |
N |
-0.124 |
|
|
|
11 |
C |
-0.099 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.635 |
1.423 |
0.000 |
3.904 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.370 |
4.416 |
0.000 |
y |
4.416 |
-30.748 |
0.000 |
z |
0.000 |
0.000 |
-27.888 |
|
Traceless |
| x | y | z |
x |
-12.052 |
4.416 |
0.000 |
y |
4.416 |
3.881 |
0.000 |
z |
0.000 |
0.000 |
8.171 |
|
Polar |
3z2-r2 | 16.342 |
x2-y2 | -10.622 |
xy | 4.416 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.612 |
0.094 |
0.000 |
y |
0.094 |
5.229 |
0.000 |
z |
0.000 |
0.000 |
5.108 |
<r2> (average value of r
2) Å
2
<r2> |
151.734 |
(<r2>)1/2 |
12.318 |