Vibrational Frequencies calculated at B2PLYP/aug-cc-pVTZ
| 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' |
3543 |
3405 |
0.69 |
|
|
|
| 2 |
A' |
3124 |
3002 |
31.00 |
|
|
|
| 3 |
A' |
3073 |
2953 |
43.54 |
|
|
|
| 4 |
A' |
2962 |
2847 |
145.65 |
|
|
|
| 5 |
A' |
1530 |
1471 |
3.08 |
|
|
|
| 6 |
A' |
1510 |
1451 |
11.80 |
|
|
|
| 7 |
A' |
1476 |
1419 |
0.37 |
|
|
|
| 8 |
A' |
1275 |
1226 |
0.21 |
|
|
|
| 9 |
A' |
1195 |
1148 |
8.01 |
|
|
|
| 10 |
A' |
945 |
908 |
3.75 |
|
|
|
| 11 |
A' |
777 |
747 |
103.91 |
|
|
|
| 12 |
A' |
384 |
369 |
5.11 |
|
|
|
| 13 |
A' |
265 |
254 |
2.07 |
|
|
|
| 14 |
A" |
3123 |
3002 |
23.01 |
|
|
|
| 15 |
A" |
3075 |
2955 |
21.02 |
|
|
|
| 16 |
A" |
2961 |
2845 |
46.71 |
|
|
|
| 17 |
A" |
1528 |
1468 |
11.75 |
|
|
|
| 18 |
A" |
1500 |
1442 |
3.12 |
|
|
|
| 19 |
A" |
1486 |
1428 |
4.54 |
|
|
|
| 20 |
A" |
1450 |
1394 |
1.82 |
|
|
|
| 21 |
A" |
1176 |
1130 |
31.07 |
|
|
|
| 22 |
A" |
1107 |
1064 |
0.01 |
|
|
|
| 23 |
A" |
1040 |
999 |
8.13 |
|
|
|
| 24 |
A" |
232 |
223 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20369.0 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 19574.6 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 B2PLYP/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.232 |
|
|
|
| 2 |
H |
0.050 |
|
|
|
| 3 |
C |
-0.775 |
|
|
|
| 4 |
C |
-0.775 |
|
|
|
| 5 |
H |
0.266 |
|
|
|
| 6 |
H |
0.266 |
|
|
|
| 7 |
H |
0.302 |
|
|
|
| 8 |
H |
0.302 |
|
|
|
| 9 |
H |
0.298 |
|
|
|
| 10 |
H |
0.298 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.929 |
-0.407 |
0.000 |
1.014 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.139 |
-2.167 |
0.000 |
| y |
-2.167 |
-21.844 |
0.000 |
| z |
0.000 |
0.000 |
-20.119 |
|
| Traceless |
| | x | y | z |
| x |
-0.158 |
-2.167 |
0.000 |
| y |
-2.167 |
-1.214 |
0.000 |
| z |
0.000 |
0.000 |
1.372 |
|
| Polar |
| 3z2-r2 | 2.744 |
| x2-y2 | 0.704 |
| xy | -2.167 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.181 |
0.122 |
0.000 |
| y |
0.122 |
5.605 |
-0.000 |
| z |
0.000 |
-0.000 |
6.324 |
<r2> (average value of r
2) Å
2
| <r2> |
57.337 |
| (<r2>)1/2 |
7.572 |