Vibrational Frequencies calculated at mPW1PW91/cc-pVDZ
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' |
3221 |
3086 |
1.54 |
|
|
|
2 |
A' |
3193 |
3060 |
5.01 |
|
|
|
3 |
A' |
3157 |
3026 |
17.73 |
|
|
|
4 |
A' |
3066 |
2938 |
15.78 |
|
|
|
5 |
A' |
3042 |
2916 |
15.38 |
|
|
|
6 |
A' |
2370 |
2271 |
29.29 |
|
|
|
7 |
A' |
1730 |
1658 |
28.89 |
|
|
|
8 |
A' |
1486 |
1424 |
4.18 |
|
|
|
9 |
A' |
1441 |
1381 |
14.64 |
|
|
|
10 |
A' |
1413 |
1354 |
5.85 |
|
|
|
11 |
A' |
1374 |
1317 |
7.57 |
|
|
|
12 |
A' |
1326 |
1271 |
1.31 |
|
|
|
13 |
A' |
1283 |
1230 |
1.33 |
|
|
|
14 |
A' |
1128 |
1081 |
4.64 |
|
|
|
15 |
A' |
1081 |
1036 |
6.01 |
|
|
|
16 |
A' |
995 |
954 |
1.42 |
|
|
|
17 |
A' |
918 |
880 |
5.57 |
|
|
|
18 |
A' |
584 |
560 |
0.48 |
|
|
|
19 |
A' |
513 |
492 |
0.02 |
|
|
|
20 |
A' |
259 |
248 |
1.24 |
|
|
|
21 |
A' |
147 |
141 |
3.45 |
|
|
|
22 |
A" |
3150 |
3019 |
19.32 |
|
|
|
23 |
A" |
3072 |
2944 |
7.38 |
|
|
|
24 |
A" |
1478 |
1417 |
8.03 |
|
|
|
25 |
A" |
1283 |
1230 |
0.10 |
|
|
|
26 |
A" |
1096 |
1050 |
1.81 |
|
|
|
27 |
A" |
1001 |
960 |
28.25 |
|
|
|
28 |
A" |
853 |
818 |
9.70 |
|
|
|
29 |
A" |
736 |
705 |
0.84 |
|
|
|
30 |
A" |
496 |
476 |
4.77 |
|
|
|
31 |
A" |
285 |
273 |
0.01 |
|
|
|
32 |
A" |
183 |
176 |
0.15 |
|
|
|
33 |
A" |
129 |
123 |
3.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23744.1 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 22753.9 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.146 |
|
|
|
2 |
C |
-0.024 |
|
|
|
3 |
H |
0.055 |
|
|
|
4 |
C |
-0.041 |
|
|
|
5 |
H |
0.037 |
|
|
|
6 |
C |
-0.019 |
|
|
|
7 |
H |
0.067 |
|
|
|
8 |
H |
0.067 |
|
|
|
9 |
C |
-0.070 |
|
|
|
10 |
H |
0.051 |
|
|
|
11 |
H |
0.059 |
|
|
|
12 |
H |
0.059 |
|
|
|
13 |
C |
-0.096 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.123 |
-4.301 |
0.000 |
4.796 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.610 |
6.656 |
0.000 |
y |
6.656 |
-44.285 |
0.000 |
z |
0.000 |
0.000 |
-36.941 |
|
Traceless |
| x | y | z |
x |
3.003 |
6.656 |
0.000 |
y |
6.656 |
-7.009 |
0.000 |
z |
0.000 |
0.000 |
4.006 |
|
Polar |
3z2-r2 | 8.012 |
x2-y2 | 6.674 |
xy | 6.656 |
xz | 0.000 |
yz | 0.000 |
|
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> |
226.345 |
(<r2>)1/2 |
15.045 |