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 |
3768 |
3586 |
47.15 |
|
|
|
2 |
A |
3688 |
3510 |
41.48 |
|
|
|
3 |
A |
3638 |
3463 |
27.48 |
|
|
|
4 |
A |
3166 |
3014 |
19.29 |
|
|
|
5 |
A |
3154 |
3002 |
25.05 |
|
|
|
6 |
A |
3072 |
2924 |
19.49 |
|
|
|
7 |
A |
3065 |
2917 |
26.03 |
|
|
|
8 |
A |
3028 |
2882 |
45.05 |
|
|
|
9 |
A |
1809 |
1722 |
612.25 |
|
|
|
10 |
A |
1640 |
1561 |
195.09 |
|
|
|
11 |
A |
1540 |
1466 |
3.68 |
|
|
|
12 |
A |
1514 |
1441 |
4.95 |
|
|
|
13 |
A |
1503 |
1431 |
9.56 |
|
|
|
14 |
A |
1476 |
1405 |
148.90 |
|
|
|
15 |
A |
1462 |
1392 |
153.15 |
|
|
|
16 |
A |
1426 |
1357 |
22.60 |
|
|
|
17 |
A |
1367 |
1301 |
16.60 |
|
|
|
18 |
A |
1309 |
1246 |
1.36 |
|
|
|
19 |
A |
1220 |
1161 |
21.22 |
|
|
|
20 |
A |
1174 |
1118 |
1.22 |
|
|
|
21 |
A |
1131 |
1077 |
16.37 |
|
|
|
22 |
A |
1079 |
1027 |
14.95 |
|
|
|
23 |
A |
1012 |
963 |
1.97 |
|
|
|
24 |
A |
910 |
866 |
2.88 |
|
|
|
25 |
A |
830 |
790 |
0.94 |
|
|
|
26 |
A |
774 |
736 |
39.60 |
|
|
|
27 |
A |
587 |
559 |
37.68 |
|
|
|
28 |
A |
556 |
529 |
12.95 |
|
|
|
29 |
A |
524 |
498 |
122.40 |
|
|
|
30 |
A |
464 |
441 |
20.87 |
|
|
|
31 |
A |
368 |
350 |
112.62 |
|
|
|
32 |
A |
363 |
345 |
47.13 |
|
|
|
33 |
A |
269 |
256 |
3.07 |
|
|
|
34 |
A |
196 |
187 |
4.12 |
|
|
|
35 |
A |
98 |
93 |
5.52 |
|
|
|
36 |
A |
51 |
49 |
1.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26614.8 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 25332.0 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 |
C |
-0.677 |
|
|
|
2 |
H |
0.183 |
|
|
|
3 |
H |
0.179 |
|
|
|
4 |
H |
0.185 |
|
|
|
5 |
C |
-0.145 |
|
|
|
6 |
H |
0.155 |
|
|
|
7 |
H |
0.180 |
|
|
|
8 |
N |
-0.449 |
|
|
|
9 |
H |
0.336 |
|
|
|
10 |
N |
-0.618 |
|
|
|
11 |
H |
0.337 |
|
|
|
12 |
H |
0.293 |
|
|
|
13 |
C |
0.602 |
|
|
|
14 |
O |
-0.561 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.566 |
2.946 |
-0.607 |
4.665 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.079 |
7.499 |
-1.387 |
y |
7.499 |
-35.348 |
-1.604 |
z |
-1.387 |
-1.604 |
-38.717 |
|
Traceless |
| x | y | z |
x |
-2.047 |
7.499 |
-1.387 |
y |
7.499 |
3.550 |
-1.604 |
z |
-1.387 |
-1.604 |
-1.503 |
|
Polar |
3z2-r2 | -3.005 |
x2-y2 | -3.731 |
xy | 7.499 |
xz | -1.387 |
yz | -1.604 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
202.642 |
(<r2>)1/2 |
14.235 |