Vibrational Frequencies calculated at B3PW91/6-311+G(3df,2p)
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 |
3863 |
3698 |
23.42 |
|
|
|
2 |
A |
3618 |
3463 |
5.66 |
|
|
|
3 |
A |
3532 |
3381 |
1.85 |
|
|
|
4 |
A |
3103 |
2971 |
23.48 |
|
|
|
5 |
A |
3029 |
2900 |
50.56 |
|
|
|
6 |
A |
1659 |
1588 |
30.06 |
|
|
|
7 |
A |
1501 |
1437 |
0.21 |
|
|
|
8 |
A |
1417 |
1357 |
30.70 |
|
|
|
9 |
A |
1381 |
1322 |
1.20 |
|
|
|
10 |
A |
1362 |
1304 |
6.98 |
|
|
|
11 |
A |
1159 |
1109 |
40.68 |
|
|
|
12 |
A |
1103 |
1056 |
28.61 |
|
|
|
13 |
A |
1006 |
963 |
224.93 |
|
|
|
14 |
A |
905 |
866 |
3.23 |
|
|
|
15 |
A |
787 |
754 |
155.17 |
|
|
|
16 |
A |
479 |
458 |
47.48 |
|
|
|
17 |
A |
392 |
375 |
82.19 |
|
|
|
18 |
A |
269 |
258 |
75.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15282.2 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 14629.6 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 B3PW91/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.812 |
|
|
|
2 |
C |
0.642 |
|
|
|
3 |
O |
-0.589 |
|
|
|
4 |
H |
0.188 |
|
|
|
5 |
H |
0.182 |
|
|
|
6 |
H |
0.100 |
|
|
|
7 |
H |
0.096 |
|
|
|
8 |
H |
0.194 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.401 |
-1.016 |
1.251 |
1.661 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.661 |
-1.530 |
-2.008 |
y |
-1.530 |
-17.588 |
-1.458 |
z |
-2.008 |
-1.458 |
-16.801 |
|
Traceless |
| x | y | z |
x |
-6.467 |
-1.530 |
-2.008 |
y |
-1.530 |
2.643 |
-1.458 |
z |
-2.008 |
-1.458 |
3.824 |
|
Polar |
3z2-r2 | 7.647 |
x2-y2 | -6.073 |
xy | -1.530 |
xz | -2.008 |
yz | -1.458 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.945 |
0.034 |
-0.057 |
y |
0.034 |
4.344 |
-0.041 |
z |
-0.057 |
-0.041 |
4.033 |
<r2> (average value of r
2) Å
2
<r2> |
49.766 |
(<r2>)1/2 |
7.055 |