Vibrational Frequencies calculated at PBEPBE/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 |
3409 |
3250 |
0.12 |
|
|
|
2 |
A |
3330 |
3176 |
8.82 |
|
|
|
3 |
A |
3313 |
3159 |
0.65 |
|
|
|
4 |
A |
3168 |
3021 |
88.38 |
|
|
|
5 |
A |
3059 |
2916 |
33.08 |
|
|
|
6 |
A |
3003 |
2863 |
6.94 |
|
|
|
7 |
A |
2864 |
2731 |
85.51 |
|
|
|
8 |
A |
1682 |
1604 |
40.58 |
|
|
|
9 |
A |
1656 |
1579 |
93.81 |
|
|
|
10 |
A |
1523 |
1452 |
0.98 |
|
|
|
11 |
A |
1459 |
1391 |
111.41 |
|
|
|
12 |
A |
1364 |
1301 |
6.50 |
|
|
|
13 |
A |
1351 |
1288 |
14.87 |
|
|
|
14 |
A |
1338 |
1276 |
21.16 |
|
|
|
15 |
A |
1296 |
1235 |
10.31 |
|
|
|
16 |
A |
1215 |
1159 |
15.46 |
|
|
|
17 |
A |
1167 |
1113 |
5.67 |
|
|
|
18 |
A |
1130 |
1078 |
5.98 |
|
|
|
19 |
A |
1076 |
1026 |
180.47 |
|
|
|
20 |
A |
1016 |
969 |
127.64 |
|
|
|
21 |
A |
1003 |
956 |
12.91 |
|
|
|
22 |
A |
935 |
891 |
5.87 |
|
|
|
23 |
A |
777 |
741 |
38.64 |
|
|
|
24 |
A |
721 |
687 |
224.93 |
|
|
|
25 |
A |
706 |
673 |
106.55 |
|
|
|
26 |
A |
685 |
653 |
104.52 |
|
|
|
27 |
A |
644 |
614 |
129.73 |
|
|
|
28 |
A |
541 |
516 |
7.31 |
|
|
|
29 |
A |
518 |
494 |
53.55 |
|
|
|
30 |
A |
394 |
376 |
10.01 |
|
|
|
31 |
A |
302 |
288 |
1.69 |
|
|
|
32 |
A |
284 |
271 |
10.48 |
|
|
|
33 |
A |
249 |
237 |
4.09 |
|
|
|
34 |
A |
219 |
208 |
48.55 |
|
|
|
35 |
A |
167 |
159 |
1.08 |
|
|
|
36 |
A |
56 |
54 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23809.0 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 22701.9 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 PBEPBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.590 |
|
|
|
2 |
O |
-0.507 |
|
|
|
3 |
O |
-0.458 |
|
|
|
4 |
C |
-0.248 |
|
|
|
5 |
C |
-0.152 |
|
|
|
6 |
O |
-0.534 |
|
|
|
7 |
N |
-0.629 |
|
|
|
8 |
H |
0.363 |
|
|
|
9 |
H |
0.275 |
|
|
|
10 |
H |
0.170 |
|
|
|
11 |
H |
0.239 |
|
|
|
12 |
H |
0.335 |
|
|
|
13 |
H |
0.283 |
|
|
|
14 |
H |
0.273 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.106 |
-0.132 |
0.691 |
4.166 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.345 |
-3.151 |
-0.114 |
y |
-3.151 |
-43.903 |
0.253 |
z |
-0.114 |
0.253 |
-38.686 |
|
Traceless |
| x | y | z |
x |
-1.051 |
-3.151 |
-0.114 |
y |
-3.151 |
-3.388 |
0.253 |
z |
-0.114 |
0.253 |
4.438 |
|
Polar |
3z2-r2 | 8.877 |
x2-y2 | 1.558 |
xy | -3.151 |
xz | -0.114 |
yz | 0.253 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.935 |
0.131 |
0.203 |
y |
0.131 |
7.195 |
0.071 |
z |
0.203 |
0.071 |
4.911 |
<r2> (average value of r
2) Å
2
<r2> |
218.144 |
(<r2>)1/2 |
14.770 |