Vibrational Frequencies calculated at B1B95/CEP-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 |
3209 |
3071 |
11.57 |
|
|
|
2 |
A |
3205 |
3068 |
4.96 |
|
|
|
3 |
A |
3165 |
3029 |
51.47 |
|
|
|
4 |
A |
3161 |
3026 |
0.31 |
|
|
|
5 |
A |
3070 |
2938 |
49.81 |
|
|
|
6 |
A |
3065 |
2933 |
27.70 |
|
|
|
7 |
A |
1693 |
1620 |
324.86 |
|
|
|
8 |
A |
1510 |
1445 |
92.51 |
|
|
|
9 |
A |
1494 |
1430 |
39.26 |
|
|
|
10 |
A |
1488 |
1424 |
0.00 |
|
|
|
11 |
A |
1465 |
1403 |
6.20 |
|
|
|
12 |
A |
1460 |
1398 |
72.25 |
|
|
|
13 |
A |
1421 |
1360 |
9.70 |
|
|
|
14 |
A |
1384 |
1325 |
230.65 |
|
|
|
15 |
A |
1341 |
1284 |
3.00 |
|
|
|
16 |
A |
1273 |
1218 |
2.09 |
|
|
|
17 |
A |
1142 |
1094 |
40.78 |
|
|
|
18 |
A |
1116 |
1068 |
1.59 |
|
|
|
19 |
A |
1046 |
1001 |
12.59 |
|
|
|
20 |
A |
1025 |
981 |
46.98 |
|
|
|
21 |
A |
865 |
828 |
9.95 |
|
|
|
22 |
A |
781 |
748 |
16.14 |
|
|
|
23 |
A |
622 |
595 |
1.84 |
|
|
|
24 |
A |
610 |
584 |
8.69 |
|
|
|
25 |
A |
391 |
374 |
3.99 |
|
|
|
26 |
A |
330 |
316 |
2.05 |
|
|
|
27 |
A |
207 |
198 |
9.70 |
|
|
|
28 |
A |
129 |
123 |
0.00 |
|
|
|
29 |
A |
123 |
118 |
3.88 |
|
|
|
30 |
A |
122 |
117 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20954.2 cm
-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 20057.3 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 B1B95/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.119 |
|
|
|
2 |
O |
-0.119 |
|
|
|
3 |
H |
0.181 |
|
|
|
4 |
H |
0.188 |
|
|
|
5 |
H |
0.232 |
|
|
|
6 |
C |
-0.551 |
|
|
|
7 |
H |
0.181 |
|
|
|
8 |
H |
0.232 |
|
|
|
9 |
H |
0.188 |
|
|
|
10 |
C |
-0.551 |
|
|
|
11 |
N |
-0.011 |
|
|
|
12 |
N |
0.149 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.850 |
0.000 |
0.219 |
4.855 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.901 |
0.000 |
-0.530 |
y |
0.000 |
-35.264 |
0.000 |
z |
-0.530 |
0.000 |
-34.341 |
|
Traceless |
| x | y | z |
x |
-2.098 |
0.000 |
-0.530 |
y |
0.000 |
0.357 |
0.000 |
z |
-0.530 |
0.000 |
1.741 |
|
Polar |
3z2-r2 | 3.482 |
x2-y2 | -1.636 |
xy | 0.000 |
xz | -0.530 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.721 |
0.000 |
0.055 |
y |
0.000 |
7.546 |
0.000 |
z |
0.055 |
0.000 |
4.293 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |