Vibrational Frequencies calculated at HF/cc-pVDZ
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 |
3347 |
3039 |
8.21 |
|
|
|
2 |
A |
3342 |
3035 |
4.65 |
|
|
|
3 |
A |
3303 |
2999 |
44.67 |
|
|
|
4 |
A |
3294 |
2991 |
0.12 |
|
|
|
5 |
A |
3200 |
2906 |
43.75 |
|
|
|
6 |
A |
3193 |
2899 |
27.17 |
|
|
|
7 |
A |
1836 |
1667 |
564.48 |
|
|
|
8 |
A |
1635 |
1485 |
244.49 |
|
|
|
9 |
A |
1619 |
1470 |
3.18 |
|
|
|
10 |
A |
1602 |
1454 |
0.88 |
|
|
|
11 |
A |
1588 |
1442 |
23.91 |
|
|
|
12 |
A |
1581 |
1436 |
8.45 |
|
|
|
13 |
A |
1548 |
1406 |
0.94 |
|
|
|
14 |
A |
1534 |
1393 |
248.11 |
|
|
|
15 |
A |
1441 |
1309 |
0.37 |
|
|
|
16 |
A |
1404 |
1275 |
16.53 |
|
|
|
17 |
A |
1246 |
1132 |
32.01 |
|
|
|
18 |
A |
1216 |
1104 |
2.50 |
|
|
|
19 |
A |
1144 |
1038 |
76.95 |
|
|
|
20 |
A |
1140 |
1035 |
21.59 |
|
|
|
21 |
A |
952 |
865 |
11.57 |
|
|
|
22 |
A |
918 |
834 |
33.24 |
|
|
|
23 |
A |
698 |
634 |
5.18 |
|
|
|
24 |
A |
677 |
615 |
18.56 |
|
|
|
25 |
A |
457 |
415 |
4.52 |
|
|
|
26 |
A |
392 |
356 |
2.76 |
|
|
|
27 |
A |
238 |
216 |
6.46 |
|
|
|
28 |
A |
165 |
150 |
0.52 |
|
|
|
29 |
A |
146 |
132 |
4.81 |
|
|
|
30 |
A |
133 |
121 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22493.7 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 20424.3 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 HF/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.373 |
-0.515 |
|
|
2 |
O |
-0.373 |
-0.515 |
|
|
3 |
H |
0.048 |
0.084 |
|
|
4 |
H |
0.045 |
0.089 |
|
|
5 |
H |
0.077 |
0.084 |
|
|
6 |
C |
0.143 |
-0.081 |
|
|
7 |
H |
0.048 |
0.084 |
|
|
8 |
H |
0.077 |
0.083 |
|
|
9 |
H |
0.045 |
0.089 |
|
|
10 |
C |
0.143 |
-0.080 |
|
|
11 |
N |
0.543 |
0.954 |
|
|
12 |
N |
-0.423 |
-0.277 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.772 |
0.001 |
0.165 |
4.775 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.620 |
0.002 |
-0.501 |
y |
0.002 |
-35.973 |
0.001 |
z |
-0.501 |
0.001 |
-34.787 |
|
Traceless |
| x | y | z |
x |
-2.241 |
0.002 |
-0.501 |
y |
0.002 |
0.231 |
0.001 |
z |
-0.501 |
0.001 |
2.010 |
|
Polar |
3z2-r2 | 4.020 |
x2-y2 | -1.647 |
xy | 0.002 |
xz | -0.501 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.619 |
0.000 |
0.064 |
y |
0.000 |
7.168 |
-0.000 |
z |
0.064 |
-0.000 |
4.223 |
<r2> (average value of r
2) Å
2
<r2> |
145.673 |
(<r2>)1/2 |
12.070 |