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 |
3876 |
3688 |
20.92 |
|
|
|
2 |
A |
3277 |
3118 |
11.47 |
|
|
|
3 |
A |
3262 |
3104 |
2.96 |
|
|
|
4 |
A |
3182 |
3028 |
6.20 |
|
|
|
5 |
A |
3172 |
3018 |
13.48 |
|
|
|
6 |
A |
3139 |
2987 |
40.36 |
|
|
|
7 |
A |
1532 |
1458 |
18.57 |
|
|
|
8 |
A |
1466 |
1395 |
2.34 |
|
|
|
9 |
A |
1438 |
1368 |
7.84 |
|
|
|
10 |
A |
1312 |
1248 |
82.43 |
|
|
|
11 |
A |
1258 |
1197 |
59.63 |
|
|
|
12 |
A |
1213 |
1154 |
5.97 |
|
|
|
13 |
A |
1204 |
1146 |
0.15 |
|
|
|
14 |
A |
1135 |
1080 |
0.80 |
|
|
|
15 |
A |
1078 |
1025 |
4.79 |
|
|
|
16 |
A |
1067 |
1015 |
20.97 |
|
|
|
17 |
A |
1010 |
961 |
8.49 |
|
|
|
18 |
A |
951 |
905 |
24.47 |
|
|
|
19 |
A |
853 |
811 |
10.71 |
|
|
|
20 |
A |
830 |
790 |
5.48 |
|
|
|
21 |
A |
770 |
733 |
2.60 |
|
|
|
22 |
A |
412 |
392 |
18.93 |
|
|
|
23 |
A |
407 |
387 |
11.80 |
|
|
|
24 |
A |
328 |
312 |
112.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19085.1 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 18159.5 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 |
C |
0.115 |
|
|
|
2 |
C |
-0.290 |
|
|
|
3 |
C |
-0.310 |
|
|
|
4 |
O |
-0.545 |
|
|
|
5 |
H |
0.122 |
|
|
|
6 |
H |
0.142 |
|
|
|
7 |
H |
0.159 |
|
|
|
8 |
H |
0.138 |
|
|
|
9 |
H |
0.147 |
|
|
|
10 |
H |
0.321 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.328 |
1.357 |
0.638 |
1.535 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.311 |
-3.252 |
0.042 |
y |
-3.252 |
-23.780 |
-0.161 |
z |
0.042 |
-0.161 |
-23.698 |
|
Traceless |
| x | y | z |
x |
-0.572 |
-3.252 |
0.042 |
y |
-3.252 |
0.225 |
-0.161 |
z |
0.042 |
-0.161 |
0.348 |
|
Polar |
3z2-r2 | 0.696 |
x2-y2 | -0.531 |
xy | -3.252 |
xz | 0.042 |
yz | -0.161 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.238 |
-0.202 |
0.139 |
y |
-0.202 |
4.964 |
0.007 |
z |
0.139 |
0.007 |
4.585 |
<r2> (average value of r
2) Å
2
<r2> |
72.649 |
(<r2>)1/2 |
8.523 |