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 |
3744 |
3563 |
24.93 |
|
|
|
2 |
A |
3626 |
3451 |
18.62 |
|
|
|
3 |
A |
3293 |
3135 |
10.10 |
|
|
|
4 |
A |
3206 |
3051 |
8.26 |
|
|
|
5 |
A |
3191 |
3037 |
8.99 |
|
|
|
6 |
A |
1737 |
1653 |
208.16 |
|
|
|
7 |
A |
1664 |
1584 |
29.31 |
|
|
|
8 |
A |
1458 |
1388 |
2.01 |
|
|
|
9 |
A |
1343 |
1278 |
16.15 |
|
|
|
10 |
A |
1299 |
1236 |
47.92 |
|
|
|
11 |
A |
1086 |
1034 |
19.04 |
|
|
|
12 |
A |
1006 |
957 |
28.46 |
|
|
|
13 |
A |
966 |
919 |
2.84 |
|
|
|
14 |
A |
823 |
783 |
91.97 |
|
|
|
15 |
A |
704 |
670 |
6.93 |
|
|
|
16 |
A |
549 |
523 |
289.09 |
|
|
|
17 |
A |
467 |
445 |
2.80 |
|
|
|
18 |
A |
351 |
334 |
64.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15255.7 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 14520.4 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 |
-0.417 |
|
|
|
2 |
C |
-0.073 |
|
|
|
3 |
N |
-0.559 |
|
|
|
4 |
H |
0.139 |
|
|
|
5 |
H |
0.154 |
|
|
|
6 |
H |
0.153 |
|
|
|
7 |
H |
0.302 |
|
|
|
8 |
H |
0.302 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.371 |
-0.017 |
0.951 |
1.669 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.359 |
0.191 |
-2.076 |
y |
0.191 |
-16.242 |
-0.141 |
z |
-2.076 |
-0.141 |
-23.175 |
|
Traceless |
| x | y | z |
x |
2.349 |
0.191 |
-2.076 |
y |
0.191 |
4.025 |
-0.141 |
z |
-2.076 |
-0.141 |
-6.374 |
|
Polar |
3z2-r2 | -12.749 |
x2-y2 | -1.117 |
xy | 0.191 |
xz | -2.076 |
yz | -0.141 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.101 |
-0.605 |
0.092 |
y |
-0.605 |
4.534 |
-0.006 |
z |
0.092 |
-0.006 |
3.754 |
<r2> (average value of r
2) Å
2
<r2> |
49.997 |
(<r2>)1/2 |
7.071 |