Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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 |
3656 |
3480 |
14.33 |
|
|
|
2 |
A |
3561 |
3390 |
2.43 |
|
|
|
3 |
A |
3229 |
3074 |
873.03 |
|
|
|
4 |
A |
3164 |
3012 |
4.54 |
|
|
|
5 |
A |
3123 |
2972 |
18.23 |
|
|
|
6 |
A |
3068 |
2920 |
5.59 |
|
|
|
7 |
A |
3053 |
2906 |
63.61 |
|
|
|
8 |
A |
1867 |
1777 |
470.97 |
|
|
|
9 |
A |
1667 |
1587 |
40.75 |
|
|
|
10 |
A |
1524 |
1450 |
34.82 |
|
|
|
11 |
A |
1508 |
1435 |
244.79 |
|
|
|
12 |
A |
1469 |
1398 |
11.11 |
|
|
|
13 |
A |
1425 |
1356 |
10.37 |
|
|
|
14 |
A |
1378 |
1312 |
12.34 |
|
|
|
15 |
A |
1321 |
1258 |
7.63 |
|
|
|
16 |
A |
1308 |
1245 |
31.74 |
|
|
|
17 |
A |
1266 |
1205 |
57.98 |
|
|
|
18 |
A |
1156 |
1100 |
6.67 |
|
|
|
19 |
A |
1099 |
1046 |
7.55 |
|
|
|
20 |
A |
1039 |
989 |
64.06 |
|
|
|
21 |
A |
1022 |
973 |
59.24 |
|
|
|
22 |
A |
971 |
924 |
3.41 |
|
|
|
23 |
A |
924 |
879 |
32.60 |
|
|
|
24 |
A |
880 |
837 |
45.20 |
|
|
|
25 |
A |
824 |
784 |
24.13 |
|
|
|
26 |
A |
700 |
666 |
10.22 |
|
|
|
27 |
A |
579 |
551 |
2.60 |
|
|
|
28 |
A |
496 |
472 |
9.70 |
|
|
|
29 |
A |
415 |
395 |
13.27 |
|
|
|
30 |
A |
340 |
323 |
6.52 |
|
|
|
31 |
A |
287 |
273 |
10.53 |
|
|
|
32 |
A |
203 |
194 |
5.51 |
|
|
|
33 |
A |
89 |
85 |
0.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24304.5 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 23133.0 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.765 |
|
|
|
2 |
C |
-0.252 |
|
|
|
3 |
C |
-0.289 |
|
|
|
4 |
C |
0.354 |
|
|
|
5 |
O |
-0.441 |
|
|
|
6 |
O |
-0.453 |
|
|
|
7 |
H |
0.325 |
|
|
|
8 |
H |
0.325 |
|
|
|
9 |
H |
0.171 |
|
|
|
10 |
H |
0.189 |
|
|
|
11 |
H |
0.209 |
|
|
|
12 |
H |
0.199 |
|
|
|
13 |
H |
0.426 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
6.842 |
-1.404 |
0.594 |
7.010 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.090 |
1.815 |
-0.349 |
y |
1.815 |
-37.768 |
0.064 |
z |
-0.349 |
0.064 |
-33.777 |
|
Traceless |
| x | y | z |
x |
-4.317 |
1.815 |
-0.349 |
y |
1.815 |
-0.835 |
0.064 |
z |
-0.349 |
0.064 |
5.152 |
|
Polar |
3z2-r2 | 10.304 |
x2-y2 | -2.322 |
xy | 1.815 |
xz | -0.349 |
yz | 0.064 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.131 |
0.363 |
0.125 |
y |
0.363 |
7.457 |
-0.031 |
z |
0.125 |
-0.031 |
5.977 |
<r2> (average value of r
2) Å
2
<r2> |
171.282 |
(<r2>)1/2 |
13.087 |