Vibrational Frequencies calculated at mPW1PW91/6-31G
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' |
3619 |
3426 |
0.08 |
|
|
|
2 |
A' |
3161 |
2992 |
38.78 |
|
|
|
3 |
A' |
3096 |
2930 |
71.17 |
|
|
|
4 |
A' |
2962 |
2804 |
178.06 |
|
|
|
5 |
A' |
1575 |
1491 |
2.04 |
|
|
|
6 |
A' |
1543 |
1461 |
13.46 |
|
|
|
7 |
A' |
1516 |
1435 |
4.24 |
|
|
|
8 |
A' |
1297 |
1228 |
0.06 |
|
|
|
9 |
A' |
1202 |
1138 |
1.84 |
|
|
|
10 |
A' |
969 |
917 |
6.41 |
|
|
|
11 |
A' |
628 |
595 |
163.80 |
|
|
|
12 |
A' |
370 |
351 |
25.49 |
|
|
|
13 |
A' |
236 |
224 |
5.05 |
|
|
|
14 |
A" |
3159 |
2991 |
24.79 |
|
|
|
15 |
A" |
3096 |
2931 |
22.77 |
|
|
|
16 |
A" |
2954 |
2796 |
64.73 |
|
|
|
17 |
A" |
1568 |
1484 |
17.14 |
|
|
|
18 |
A" |
1538 |
1456 |
2.24 |
|
|
|
19 |
A" |
1525 |
1443 |
11.13 |
|
|
|
20 |
A" |
1495 |
1415 |
0.01 |
|
|
|
21 |
A" |
1232 |
1167 |
36.04 |
|
|
|
22 |
A" |
1141 |
1080 |
1.91 |
|
|
|
23 |
A" |
1071 |
1014 |
10.22 |
|
|
|
24 |
A" |
230 |
218 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20590.8 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 19491.2 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 mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.605 |
|
|
|
2 |
H |
0.303 |
|
|
|
3 |
C |
-0.322 |
|
|
|
4 |
C |
-0.322 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
H |
0.133 |
|
|
|
7 |
H |
0.171 |
|
|
|
8 |
H |
0.171 |
|
|
|
9 |
H |
0.169 |
|
|
|
10 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.994 |
-0.199 |
0.000 |
1.014 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.169 |
-2.237 |
0.000 |
y |
-2.237 |
-20.384 |
0.000 |
z |
0.000 |
0.000 |
-19.113 |
|
Traceless |
| x | y | z |
x |
-1.420 |
-2.237 |
0.000 |
y |
-2.237 |
-0.244 |
0.000 |
z |
0.000 |
0.000 |
1.663 |
|
Polar |
3z2-r2 | 3.327 |
x2-y2 | -0.784 |
xy | -2.237 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.853 |
-0.109 |
0.000 |
y |
-0.109 |
4.238 |
0.000 |
z |
0.000 |
0.000 |
4.903 |
<r2> (average value of r
2) Å
2
<r2> |
57.754 |
(<r2>)1/2 |
7.600 |