Vibrational Frequencies calculated at B3PW91/6-31G**
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 |
3723 |
3569 |
30.64 |
|
|
|
2 |
A |
3603 |
3453 |
21.30 |
|
|
|
3 |
A |
3190 |
3057 |
0.55 |
|
|
|
4 |
A |
3146 |
3015 |
10.28 |
|
|
|
5 |
A |
3095 |
2966 |
18.94 |
|
|
|
6 |
A |
3082 |
2953 |
51.94 |
|
|
|
7 |
A |
3027 |
2901 |
70.16 |
|
|
|
8 |
A |
3003 |
2878 |
66.40 |
|
|
|
9 |
A |
1808 |
1733 |
375.49 |
|
|
|
10 |
A |
1633 |
1565 |
155.53 |
|
|
|
11 |
A |
1553 |
1489 |
80.14 |
|
|
|
12 |
A |
1517 |
1453 |
14.35 |
|
|
|
13 |
A |
1507 |
1444 |
13.08 |
|
|
|
14 |
A |
1505 |
1443 |
19.13 |
|
|
|
15 |
A |
1485 |
1424 |
76.35 |
|
|
|
16 |
A |
1442 |
1382 |
106.93 |
|
|
|
17 |
A |
1432 |
1372 |
11.88 |
|
|
|
18 |
A |
1321 |
1266 |
29.23 |
|
|
|
19 |
A |
1282 |
1228 |
51.25 |
|
|
|
20 |
A |
1172 |
1123 |
2.53 |
|
|
|
21 |
A |
1131 |
1084 |
3.54 |
|
|
|
22 |
A |
1108 |
1061 |
47.75 |
|
|
|
23 |
A |
1089 |
1044 |
7.21 |
|
|
|
24 |
A |
1041 |
998 |
38.20 |
|
|
|
25 |
A |
783 |
750 |
4.98 |
|
|
|
26 |
A |
776 |
744 |
67.17 |
|
|
|
27 |
A |
604 |
579 |
24.74 |
|
|
|
28 |
A |
583 |
559 |
171.73 |
|
|
|
29 |
A |
514 |
493 |
6.76 |
|
|
|
30 |
A |
441 |
423 |
33.78 |
|
|
|
31 |
A |
390 |
374 |
15.01 |
|
|
|
32 |
A |
316 |
303 |
11.36 |
|
|
|
33 |
A |
196 |
188 |
6.35 |
|
|
|
34 |
A |
156 |
149 |
1.30 |
|
|
|
35 |
A |
135 |
130 |
5.14 |
|
|
|
36 |
A |
95 |
91 |
2.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26441.7 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 25341.7 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.296 |
|
|
|
2 |
O |
-0.542 |
|
|
|
3 |
C |
0.728 |
|
|
|
4 |
N |
-0.471 |
|
|
|
5 |
H |
0.277 |
|
|
|
6 |
N |
-0.679 |
|
|
|
7 |
H |
0.131 |
|
|
|
8 |
H |
0.128 |
|
|
|
9 |
H |
0.186 |
|
|
|
10 |
C |
-0.239 |
|
|
|
11 |
H |
0.157 |
|
|
|
12 |
H |
0.132 |
|
|
|
13 |
H |
0.146 |
|
|
|
14 |
C |
-0.251 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.682 |
3.239 |
1.147 |
3.826 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.952 |
4.640 |
2.164 |
y |
4.640 |
-36.794 |
1.315 |
z |
2.164 |
1.315 |
-36.921 |
|
Traceless |
| x | y | z |
x |
3.905 |
4.640 |
2.164 |
y |
4.640 |
-1.857 |
1.315 |
z |
2.164 |
1.315 |
-2.048 |
|
Polar |
3z2-r2 | -4.096 |
x2-y2 | 3.842 |
xy | 4.640 |
xz | 2.164 |
yz | 1.315 |
|
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> |
165.207 |
(<r2>)1/2 |
12.853 |