Vibrational Frequencies calculated at B3PW91/6-311G*
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 |
3610 |
3475 |
4.80 |
|
|
|
2 |
A |
3527 |
3395 |
0.81 |
|
|
|
3 |
A |
3204 |
3085 |
638.14 |
|
|
|
4 |
A |
3130 |
3014 |
9.26 |
|
|
|
5 |
A |
3090 |
2975 |
25.09 |
|
|
|
6 |
A |
3035 |
2922 |
9.58 |
|
|
|
7 |
A |
3020 |
2907 |
72.65 |
|
|
|
8 |
A |
1865 |
1796 |
405.65 |
|
|
|
9 |
A |
1703 |
1639 |
43.75 |
|
|
|
10 |
A |
1525 |
1468 |
81.29 |
|
|
|
11 |
A |
1510 |
1453 |
208.77 |
|
|
|
12 |
A |
1472 |
1417 |
8.31 |
|
|
|
13 |
A |
1426 |
1373 |
8.50 |
|
|
|
14 |
A |
1373 |
1322 |
9.04 |
|
|
|
15 |
A |
1326 |
1276 |
4.35 |
|
|
|
16 |
A |
1303 |
1254 |
14.96 |
|
|
|
17 |
A |
1252 |
1206 |
87.46 |
|
|
|
18 |
A |
1159 |
1116 |
8.79 |
|
|
|
19 |
A |
1088 |
1048 |
6.00 |
|
|
|
20 |
A |
1032 |
993 |
12.38 |
|
|
|
21 |
A |
1013 |
976 |
110.70 |
|
|
|
22 |
A |
964 |
928 |
7.72 |
|
|
|
23 |
A |
922 |
888 |
27.01 |
|
|
|
24 |
A |
874 |
841 |
44.46 |
|
|
|
25 |
A |
818 |
787 |
22.91 |
|
|
|
26 |
A |
701 |
674 |
10.84 |
|
|
|
27 |
A |
579 |
558 |
2.57 |
|
|
|
28 |
A |
492 |
473 |
8.88 |
|
|
|
29 |
A |
413 |
398 |
14.09 |
|
|
|
30 |
A |
338 |
325 |
6.58 |
|
|
|
31 |
A |
297 |
286 |
6.96 |
|
|
|
32 |
A |
204 |
196 |
4.10 |
|
|
|
33 |
A |
88 |
85 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24175.8 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 23274.0 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.823 |
|
|
|
2 |
C |
-0.324 |
|
|
|
3 |
C |
-0.585 |
|
|
|
4 |
C |
0.470 |
|
|
|
5 |
O |
-0.503 |
|
|
|
6 |
O |
-0.345 |
|
|
|
7 |
H |
0.358 |
|
|
|
8 |
H |
0.348 |
|
|
|
9 |
H |
0.231 |
|
|
|
10 |
H |
0.249 |
|
|
|
11 |
H |
0.260 |
|
|
|
12 |
H |
0.244 |
|
|
|
13 |
H |
0.420 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
6.609 |
-1.306 |
0.582 |
6.762 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.736 |
1.870 |
-0.287 |
y |
1.870 |
-37.439 |
0.074 |
z |
-0.287 |
0.074 |
-33.432 |
|
Traceless |
| x | y | z |
x |
-3.301 |
1.870 |
-0.287 |
y |
1.870 |
-1.355 |
0.074 |
z |
-0.287 |
0.074 |
4.656 |
|
Polar |
3z2-r2 | 9.311 |
x2-y2 | -1.297 |
xy | 1.870 |
xz | -0.287 |
yz | 0.074 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.227 |
0.424 |
0.089 |
y |
0.424 |
6.712 |
-0.025 |
z |
0.089 |
-0.025 |
5.445 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |