Vibrational Frequencies calculated at B3LYP/TZVP
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 |
3773 |
3642 |
53.77 |
|
|
|
2 |
A |
3732 |
3602 |
70.67 |
|
|
|
3 |
A |
3588 |
3464 |
5.75 |
|
|
|
4 |
A |
3501 |
3379 |
2.33 |
|
|
|
5 |
A |
3116 |
3008 |
17.40 |
|
|
|
6 |
A |
3058 |
2952 |
13.12 |
|
|
|
7 |
A |
2998 |
2894 |
45.50 |
|
|
|
8 |
A |
1788 |
1726 |
281.12 |
|
|
|
9 |
A |
1665 |
1608 |
35.87 |
|
|
|
10 |
A |
1503 |
1451 |
4.65 |
|
|
|
11 |
A |
1429 |
1380 |
27.54 |
|
|
|
12 |
A |
1404 |
1355 |
4.68 |
|
|
|
13 |
A |
1389 |
1341 |
18.18 |
|
|
|
14 |
A |
1377 |
1329 |
31.43 |
|
|
|
15 |
A |
1314 |
1269 |
11.48 |
|
|
|
16 |
A |
1247 |
1204 |
19.12 |
|
|
|
17 |
A |
1187 |
1146 |
8.58 |
|
|
|
18 |
A |
1152 |
1112 |
223.75 |
|
|
|
19 |
A |
1116 |
1077 |
49.99 |
|
|
|
20 |
A |
1074 |
1037 |
107.56 |
|
|
|
21 |
A |
1024 |
988 |
33.53 |
|
|
|
22 |
A |
993 |
958 |
1.00 |
|
|
|
23 |
A |
844 |
815 |
137.15 |
|
|
|
24 |
A |
808 |
780 |
70.66 |
|
|
|
25 |
A |
741 |
715 |
22.09 |
|
|
|
26 |
A |
623 |
601 |
90.10 |
|
|
|
27 |
A |
587 |
567 |
23.48 |
|
|
|
28 |
A |
526 |
508 |
197.72 |
|
|
|
29 |
A |
504 |
487 |
17.84 |
|
|
|
30 |
A |
451 |
435 |
9.15 |
|
|
|
31 |
A |
293 |
283 |
5.13 |
|
|
|
32 |
A |
285 |
276 |
24.32 |
|
|
|
33 |
A |
272 |
262 |
17.01 |
|
|
|
34 |
A |
208 |
200 |
2.11 |
|
|
|
35 |
A |
152 |
147 |
4.91 |
|
|
|
36 |
A |
39 |
38 |
1.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24878.7 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 24017.9 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.169 |
|
|
|
2 |
O |
-0.279 |
|
|
|
3 |
O |
-0.335 |
|
|
|
4 |
C |
-0.056 |
|
|
|
5 |
C |
-0.109 |
|
|
|
6 |
O |
-0.377 |
|
|
|
7 |
N |
-0.408 |
|
|
|
8 |
H |
0.291 |
|
|
|
9 |
H |
0.161 |
|
|
|
10 |
H |
0.102 |
|
|
|
11 |
H |
0.143 |
|
|
|
12 |
H |
0.283 |
|
|
|
13 |
H |
0.218 |
|
|
|
14 |
H |
0.197 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.019 |
0.641 |
0.666 |
3.157 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.780 |
-1.800 |
-1.566 |
y |
-1.800 |
-44.208 |
1.885 |
z |
-1.566 |
1.885 |
-41.557 |
|
Traceless |
| x | y | z |
x |
1.103 |
-1.800 |
-1.566 |
y |
-1.800 |
-2.539 |
1.885 |
z |
-1.566 |
1.885 |
1.437 |
|
Polar |
3z2-r2 | 2.873 |
x2-y2 | 2.428 |
xy | -1.800 |
xz | -1.566 |
yz | 1.885 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.603 |
0.041 |
-0.303 |
y |
0.041 |
8.598 |
-0.255 |
z |
-0.303 |
-0.255 |
6.715 |
<r2> (average value of r
2) Å
2
<r2> |
216.555 |
(<r2>)1/2 |
14.716 |