Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
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' |
3217 |
3071 |
1.82 |
|
|
|
2 |
A' |
3192 |
3047 |
5.26 |
|
|
|
3 |
A' |
3155 |
3012 |
18.69 |
|
|
|
4 |
A' |
3067 |
2928 |
15.26 |
|
|
|
5 |
A' |
3040 |
2902 |
13.38 |
|
|
|
6 |
A' |
2368 |
2261 |
28.61 |
|
|
|
7 |
A' |
1723 |
1645 |
29.79 |
|
|
|
8 |
A' |
1509 |
1440 |
4.66 |
|
|
|
9 |
A' |
1462 |
1395 |
12.06 |
|
|
|
10 |
A' |
1419 |
1355 |
6.24 |
|
|
|
11 |
A' |
1382 |
1319 |
7.52 |
|
|
|
12 |
A' |
1337 |
1277 |
1.43 |
|
|
|
13 |
A' |
1296 |
1237 |
2.06 |
|
|
|
14 |
A' |
1123 |
1072 |
3.35 |
|
|
|
15 |
A' |
1078 |
1029 |
5.16 |
|
|
|
16 |
A' |
992 |
947 |
1.34 |
|
|
|
17 |
A' |
911 |
870 |
4.33 |
|
|
|
18 |
A' |
584 |
558 |
0.79 |
|
|
|
19 |
A' |
515 |
492 |
0.07 |
|
|
|
20 |
A' |
260 |
249 |
1.54 |
|
|
|
21 |
A' |
147 |
140 |
4.28 |
|
|
|
22 |
A" |
3146 |
3003 |
19.67 |
|
|
|
23 |
A" |
3067 |
2928 |
7.00 |
|
|
|
24 |
A" |
1502 |
1434 |
7.70 |
|
|
|
25 |
A" |
1290 |
1231 |
0.13 |
|
|
|
26 |
A" |
1105 |
1055 |
1.75 |
|
|
|
27 |
A" |
1012 |
966 |
25.08 |
|
|
|
28 |
A" |
861 |
822 |
7.38 |
|
|
|
29 |
A" |
740 |
706 |
0.68 |
|
|
|
30 |
A" |
506 |
483 |
6.35 |
|
|
|
31 |
A" |
279 |
267 |
0.00 |
|
|
|
32 |
A" |
185 |
177 |
0.02 |
|
|
|
33 |
A" |
128 |
122 |
3.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23797.0 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 22719.0 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 mPW1PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.350 |
|
|
|
2 |
C |
0.296 |
|
|
|
3 |
H |
0.166 |
|
|
|
4 |
C |
-0.244 |
|
|
|
5 |
H |
0.156 |
|
|
|
6 |
C |
-0.055 |
|
|
|
7 |
H |
0.158 |
|
|
|
8 |
H |
0.158 |
|
|
|
9 |
C |
-0.284 |
|
|
|
10 |
H |
0.153 |
|
|
|
11 |
H |
0.157 |
|
|
|
12 |
H |
0.157 |
|
|
|
13 |
C |
-0.468 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.147 |
-4.386 |
0.000 |
4.883 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.307 |
6.892 |
0.000 |
y |
6.892 |
-44.464 |
0.000 |
z |
0.000 |
0.000 |
-36.402 |
|
Traceless |
| x | y | z |
x |
3.126 |
6.892 |
0.000 |
y |
6.892 |
-7.609 |
0.000 |
z |
0.000 |
0.000 |
4.483 |
|
Polar |
3z2-r2 | 8.966 |
x2-y2 | 7.157 |
xy | 6.892 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.126 |
-1.830 |
0.000 |
y |
-1.830 |
12.606 |
0.000 |
z |
0.000 |
0.000 |
5.534 |
<r2> (average value of r
2) Å
2
<r2> |
224.939 |
(<r2>)1/2 |
14.998 |