Vibrational Frequencies calculated at B3PW91/3-21G*
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 |
3323 |
3188 |
0.69 |
|
|
|
2 |
A |
3278 |
3145 |
1.85 |
|
|
|
3 |
A |
3166 |
3037 |
3.84 |
|
|
|
4 |
A |
3126 |
2999 |
4.57 |
|
|
|
5 |
A |
3068 |
2943 |
5.76 |
|
|
|
6 |
A |
1627 |
1561 |
33.51 |
|
|
|
7 |
A |
1539 |
1476 |
20.81 |
|
|
|
8 |
A |
1533 |
1471 |
11.09 |
|
|
|
9 |
A |
1464 |
1405 |
12.31 |
|
|
|
10 |
A |
1455 |
1396 |
19.87 |
|
|
|
11 |
A |
1354 |
1299 |
7.61 |
|
|
|
12 |
A |
1237 |
1187 |
18.53 |
|
|
|
13 |
A |
1217 |
1167 |
12.87 |
|
|
|
14 |
A |
1111 |
1066 |
12.12 |
|
|
|
15 |
A |
1068 |
1025 |
6.78 |
|
|
|
16 |
A |
1041 |
999 |
2.24 |
|
|
|
17 |
A |
967 |
928 |
5.67 |
|
|
|
18 |
A |
937 |
899 |
1.78 |
|
|
|
19 |
A |
934 |
897 |
5.38 |
|
|
|
20 |
A |
851 |
816 |
54.14 |
|
|
|
21 |
A |
841 |
807 |
8.91 |
|
|
|
22 |
A |
661 |
634 |
0.92 |
|
|
|
23 |
A |
654 |
628 |
0.46 |
|
|
|
24 |
A |
612 |
587 |
1.75 |
|
|
|
25 |
A |
323 |
310 |
2.52 |
|
|
|
26 |
A |
247 |
237 |
4.04 |
|
|
|
27 |
A |
86 |
83 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18859.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18093.9 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.686 |
|
|
|
2 |
H |
0.259 |
|
|
|
3 |
H |
0.240 |
|
|
|
4 |
H |
0.259 |
|
|
|
5 |
C |
0.376 |
|
|
|
6 |
O |
-0.382 |
|
|
|
7 |
N |
-0.227 |
|
|
|
8 |
C |
0.043 |
|
|
|
9 |
H |
0.262 |
|
|
|
10 |
C |
-0.367 |
|
|
|
11 |
H |
0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.981 |
2.868 |
0.000 |
3.486 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.437 |
3.821 |
-0.000 |
y |
3.821 |
-35.545 |
0.000 |
z |
-0.000 |
0.000 |
-36.381 |
|
Traceless |
| x | y | z |
x |
5.526 |
3.821 |
-0.000 |
y |
3.821 |
-2.136 |
0.000 |
z |
-0.000 |
0.000 |
-3.390 |
|
Polar |
3z2-r2 | -6.779 |
x2-y2 | 5.108 |
xy | 3.821 |
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> |
138.615 |
(<r2>)1/2 |
11.773 |