Vibrational Frequencies calculated at HF/Def2TZVPP
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 |
3938 |
3570 |
41.28 |
|
|
|
2 |
A |
3823 |
3465 |
40.71 |
|
|
|
3 |
A |
3324 |
3012 |
2.39 |
|
|
|
4 |
A |
3258 |
2953 |
24.31 |
|
|
|
5 |
A |
3223 |
2921 |
31.54 |
|
|
|
6 |
A |
3192 |
2894 |
53.90 |
|
|
|
7 |
A |
3150 |
2855 |
73.92 |
|
|
|
8 |
A |
3131 |
2838 |
67.55 |
|
|
|
9 |
A |
1892 |
1715 |
574.26 |
|
|
|
10 |
A |
1777 |
1611 |
177.57 |
|
|
|
11 |
A |
1660 |
1504 |
104.82 |
|
|
|
12 |
A |
1635 |
1482 |
7.08 |
|
|
|
13 |
A |
1626 |
1474 |
4.98 |
|
|
|
14 |
A |
1622 |
1470 |
12.82 |
|
|
|
15 |
A |
1609 |
1459 |
47.73 |
|
|
|
16 |
A |
1567 |
1420 |
13.31 |
|
|
|
17 |
A |
1555 |
1410 |
213.62 |
|
|
|
18 |
A |
1412 |
1280 |
51.82 |
|
|
|
19 |
A |
1379 |
1250 |
42.75 |
|
|
|
20 |
A |
1270 |
1151 |
5.25 |
|
|
|
21 |
A |
1227 |
1112 |
1.99 |
|
|
|
22 |
A |
1198 |
1086 |
51.40 |
|
|
|
23 |
A |
1175 |
1065 |
28.13 |
|
|
|
24 |
A |
1112 |
1008 |
34.41 |
|
|
|
25 |
A |
874 |
792 |
55.98 |
|
|
|
26 |
A |
825 |
748 |
2.78 |
|
|
|
27 |
A |
649 |
588 |
12.84 |
|
|
|
28 |
A |
575 |
521 |
150.86 |
|
|
|
29 |
A |
558 |
506 |
7.58 |
|
|
|
30 |
A |
457 |
414 |
58.90 |
|
|
|
31 |
A |
423 |
384 |
34.07 |
|
|
|
32 |
A |
344 |
312 |
14.18 |
|
|
|
33 |
A |
208 |
188 |
4.59 |
|
|
|
34 |
A |
156 |
141 |
1.65 |
|
|
|
35 |
A |
111 |
101 |
6.94 |
|
|
|
36 |
A |
71 |
65 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28001.9 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 25380.9 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.198 |
|
|
|
2 |
O |
-0.545 |
|
|
|
3 |
C |
0.548 |
|
|
|
4 |
N |
-0.229 |
|
|
|
5 |
H |
0.167 |
|
|
|
6 |
N |
-0.411 |
|
|
|
7 |
H |
0.060 |
|
|
|
8 |
H |
0.061 |
|
|
|
9 |
H |
0.118 |
|
|
|
10 |
C |
-0.082 |
|
|
|
11 |
H |
0.074 |
|
|
|
12 |
H |
0.073 |
|
|
|
13 |
H |
0.085 |
|
|
|
14 |
C |
-0.116 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.958 |
3.700 |
0.988 |
4.301 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.014 |
5.232 |
1.910 |
y |
5.232 |
-37.876 |
1.076 |
z |
1.910 |
1.076 |
-37.695 |
|
Traceless |
| x | y | z |
x |
3.772 |
5.232 |
1.910 |
y |
5.232 |
-2.022 |
1.076 |
z |
1.910 |
1.076 |
-1.750 |
|
Polar |
3z2-r2 | -3.500 |
x2-y2 | 3.862 |
xy | 5.232 |
xz | 1.910 |
yz | 1.076 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.558 |
-0.077 |
-0.029 |
y |
-0.077 |
8.163 |
0.098 |
z |
-0.029 |
0.098 |
5.878 |
<r2> (average value of r
2) Å
2
<r2> |
163.447 |
(<r2>)1/2 |
12.785 |