Vibrational Frequencies calculated at B3LYP/LANL2DZ
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 |
3757 |
3611 |
27.86 |
|
|
|
2 |
A |
3603 |
3463 |
36.38 |
|
|
|
3 |
A |
3163 |
3041 |
27.92 |
|
|
|
4 |
A |
3141 |
3019 |
46.85 |
|
|
|
5 |
A |
3095 |
2975 |
23.96 |
|
|
|
6 |
A |
3055 |
2936 |
25.43 |
|
|
|
7 |
A |
3045 |
2927 |
32.11 |
|
|
|
8 |
A |
1689 |
1624 |
314.99 |
|
|
|
9 |
A |
1648 |
1584 |
59.11 |
|
|
|
10 |
A |
1532 |
1472 |
15.83 |
|
|
|
11 |
A |
1516 |
1457 |
11.93 |
|
|
|
12 |
A |
1498 |
1440 |
13.59 |
|
|
|
13 |
A |
1438 |
1383 |
22.61 |
|
|
|
14 |
A |
1409 |
1354 |
84.24 |
|
|
|
15 |
A |
1320 |
1269 |
66.81 |
|
|
|
16 |
A |
1286 |
1236 |
34.66 |
|
|
|
17 |
A |
1131 |
1087 |
4.81 |
|
|
|
18 |
A |
1114 |
1071 |
3.46 |
|
|
|
19 |
A |
1067 |
1026 |
6.37 |
|
|
|
20 |
A |
1030 |
990 |
5.80 |
|
|
|
21 |
A |
825 |
793 |
21.14 |
|
|
|
22 |
A |
797 |
766 |
2.16 |
|
|
|
23 |
A |
687 |
661 |
63.91 |
|
|
|
24 |
A |
606 |
583 |
86.14 |
|
|
|
25 |
A |
532 |
512 |
143.01 |
|
|
|
26 |
A |
504 |
484 |
49.63 |
|
|
|
27 |
A |
431 |
415 |
3.24 |
|
|
|
28 |
A |
258 |
248 |
9.28 |
|
|
|
29 |
A |
206 |
198 |
0.97 |
|
|
|
30 |
A |
47 |
45 |
3.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22716.1 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 21834.7 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 B3LYP/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.333 |
|
|
|
2 |
H |
0.311 |
|
|
|
3 |
N |
-0.627 |
|
|
|
4 |
O |
-0.300 |
|
|
|
5 |
C |
0.272 |
|
|
|
6 |
H |
0.222 |
|
|
|
7 |
H |
0.186 |
|
|
|
8 |
C |
-0.416 |
|
|
|
9 |
H |
0.194 |
|
|
|
10 |
H |
0.202 |
|
|
|
11 |
H |
0.240 |
|
|
|
12 |
C |
-0.617 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.611 |
-4.122 |
-0.191 |
4.172 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.215 |
3.350 |
1.309 |
y |
3.350 |
-33.525 |
-0.119 |
z |
1.309 |
-0.119 |
-31.256 |
|
Traceless |
| x | y | z |
x |
7.175 |
3.350 |
1.309 |
y |
3.350 |
-5.289 |
-0.119 |
z |
1.309 |
-0.119 |
-1.886 |
|
Polar |
3z2-r2 | -3.772 |
x2-y2 | 8.309 |
xy | 3.350 |
xz | 1.309 |
yz | -0.119 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.906 |
0.377 |
0.269 |
y |
0.377 |
6.636 |
0.072 |
z |
0.269 |
0.072 |
4.431 |
<r2> (average value of r
2) Å
2
<r2> |
130.237 |
(<r2>)1/2 |
11.412 |