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' |
3722 |
3553 |
82.52 |
|
|
|
2 |
A' |
3310 |
3160 |
0.49 |
|
|
|
3 |
A' |
3289 |
3140 |
1.41 |
|
|
|
4 |
A' |
3273 |
3125 |
3.58 |
|
|
|
5 |
A' |
1591 |
1519 |
6.30 |
|
|
|
6 |
A' |
1512 |
1444 |
5.28 |
|
|
|
7 |
A' |
1449 |
1383 |
16.13 |
|
|
|
8 |
A' |
1410 |
1346 |
2.57 |
|
|
|
9 |
A' |
1302 |
1243 |
4.55 |
|
|
|
10 |
A' |
1212 |
1157 |
2.11 |
|
|
|
11 |
A' |
1167 |
1114 |
15.96 |
|
|
|
12 |
A' |
1074 |
1025 |
34.74 |
|
|
|
13 |
A' |
1068 |
1019 |
9.35 |
|
|
|
14 |
A' |
946 |
903 |
5.86 |
|
|
|
15 |
A' |
924 |
882 |
9.27 |
|
|
|
16 |
A" |
910 |
869 |
4.84 |
|
|
|
17 |
A" |
852 |
814 |
7.37 |
|
|
|
18 |
A" |
772 |
737 |
70.66 |
|
|
|
19 |
A" |
706 |
674 |
22.55 |
|
|
|
20 |
A" |
645 |
616 |
0.05 |
|
|
|
21 |
A" |
551 |
526 |
50.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15841.7 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 15124.1 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 |
H |
0.158 |
|
|
|
2 |
C |
-0.036 |
|
|
|
3 |
H |
0.137 |
|
|
|
4 |
C |
-0.244 |
|
|
|
5 |
H |
0.140 |
|
|
|
6 |
C |
-0.018 |
|
|
|
7 |
N |
-0.234 |
|
|
|
8 |
H |
0.298 |
|
|
|
9 |
N |
-0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.058 |
0.894 |
0.000 |
2.244 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.955 |
2.406 |
0.000 |
y |
2.406 |
-21.586 |
0.000 |
z |
0.000 |
0.000 |
-30.978 |
|
Traceless |
| x | y | z |
x |
-2.673 |
2.406 |
0.000 |
y |
2.406 |
8.381 |
0.000 |
z |
0.000 |
0.000 |
-5.708 |
|
Polar |
3z2-r2 | -11.415 |
x2-y2 | -7.369 |
xy | 2.406 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.995 |
0.271 |
0.000 |
y |
0.271 |
7.210 |
0.000 |
z |
0.000 |
0.000 |
3.101 |
<r2> (average value of r
2) Å
2
<r2> |
79.087 |
(<r2>)1/2 |
8.893 |