Vibrational Frequencies calculated at B3LYP/aug-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' |
3519 |
3415 |
0.34 |
|
|
|
| 2 |
A' |
3106 |
3014 |
32.88 |
|
|
|
| 3 |
A' |
3053 |
2963 |
48.33 |
|
|
|
| 4 |
A' |
2935 |
2848 |
161.47 |
|
|
|
| 5 |
A' |
1489 |
1445 |
3.21 |
|
|
|
| 6 |
A' |
1469 |
1426 |
11.96 |
|
|
|
| 7 |
A' |
1444 |
1402 |
0.83 |
|
|
|
| 8 |
A' |
1254 |
1217 |
0.12 |
|
|
|
| 9 |
A' |
1172 |
1137 |
7.86 |
|
|
|
| 10 |
A' |
940 |
912 |
4.65 |
|
|
|
| 11 |
A' |
766 |
743 |
104.65 |
|
|
|
| 12 |
A' |
385 |
373 |
5.44 |
|
|
|
| 13 |
A' |
260 |
253 |
2.11 |
|
|
|
| 14 |
A" |
3105 |
3013 |
25.64 |
|
|
|
| 15 |
A" |
3054 |
2964 |
22.16 |
|
|
|
| 16 |
A" |
2931 |
2844 |
53.34 |
|
|
|
| 17 |
A" |
1501 |
1457 |
12.49 |
|
|
|
| 18 |
A" |
1465 |
1422 |
2.42 |
|
|
|
| 19 |
A" |
1451 |
1408 |
5.74 |
|
|
|
| 20 |
A" |
1416 |
1374 |
1.39 |
|
|
|
| 21 |
A" |
1173 |
1138 |
30.84 |
|
|
|
| 22 |
A" |
1088 |
1055 |
0.05 |
|
|
|
| 23 |
A" |
1026 |
995 |
7.98 |
|
|
|
| 24 |
A" |
227 |
220 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20114.0 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 19518.6 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 B3LYP/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.183 |
0.000 |
|
|
| 2 |
H |
-0.123 |
0.000 |
|
|
| 3 |
C |
1.078 |
0.000 |
|
|
| 4 |
C |
1.078 |
0.000 |
|
|
| 5 |
H |
-0.237 |
0.000 |
|
|
| 6 |
H |
-0.237 |
0.000 |
|
|
| 7 |
H |
-0.294 |
0.000 |
|
|
| 8 |
H |
-0.294 |
0.000 |
|
|
| 9 |
H |
-0.394 |
0.000 |
|
|
| 10 |
H |
-0.394 |
0.000 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.911 |
-0.360 |
0.000 |
0.980 |
| CHELPG |
0.000 |
0.000 |
0.000 |
0.000 |
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.279 |
-2.177 |
0.000 |
| y |
-2.177 |
-21.896 |
0.000 |
| z |
0.000 |
0.000 |
-20.224 |
|
| Traceless |
| | x | y | z |
| x |
-0.219 |
-2.177 |
0.000 |
| y |
-2.177 |
-1.145 |
0.000 |
| z |
0.000 |
0.000 |
1.363 |
|
| Polar |
| 3z2-r2 | 2.727 |
| x2-y2 | 0.617 |
| xy | -2.177 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.314 |
0.143 |
0.000 |
| y |
0.143 |
5.724 |
0.000 |
| z |
0.000 |
0.000 |
6.504 |
<r2> (average value of r
2) Å
2
| <r2> |
57.926 |
| (<r2>)1/2 |
7.611 |