Vibrational Frequencies calculated at B3LYP/3-21G
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 |
3614 |
3488 |
56.59 |
|
|
|
2 |
A |
3563 |
3438 |
27.30 |
|
|
|
3 |
A |
3406 |
3287 |
1.51 |
|
|
|
4 |
A |
3083 |
2975 |
802.15 |
|
|
|
5 |
A |
3044 |
2938 |
393.44 |
|
|
|
6 |
A |
2965 |
2860 |
289.20 |
|
|
|
7 |
A |
2646 |
2553 |
1357.30 |
|
|
|
8 |
A |
1812 |
1748 |
75.96 |
|
|
|
9 |
A |
1774 |
1711 |
302.09 |
|
|
|
10 |
A |
1710 |
1650 |
151.39 |
|
|
|
11 |
A |
1641 |
1584 |
5.21 |
|
|
|
12 |
A |
1439 |
1388 |
39.91 |
|
|
|
13 |
A |
1419 |
1369 |
31.76 |
|
|
|
14 |
A |
1395 |
1346 |
30.01 |
|
|
|
15 |
A |
1366 |
1318 |
68.72 |
|
|
|
16 |
A |
1183 |
1142 |
228.36 |
|
|
|
17 |
A |
1176 |
1135 |
71.18 |
|
|
|
18 |
A |
1148 |
1108 |
25.89 |
|
|
|
19 |
A |
1141 |
1101 |
4.16 |
|
|
|
20 |
A |
1104 |
1065 |
11.58 |
|
|
|
21 |
A |
1064 |
1027 |
31.15 |
|
|
|
22 |
A |
1015 |
979 |
120.05 |
|
|
|
23 |
A |
761 |
734 |
118.77 |
|
|
|
24 |
A |
693 |
669 |
8.12 |
|
|
|
25 |
A |
614 |
593 |
4.60 |
|
|
|
26 |
A |
611 |
590 |
98.85 |
|
|
|
27 |
A |
476 |
459 |
58.65 |
|
|
|
28 |
A |
309 |
298 |
111.74 |
|
|
|
29 |
A |
267 |
258 |
1.39 |
|
|
|
30 |
A |
232 |
224 |
0.05 |
|
|
|
31 |
A |
192 |
186 |
1.17 |
|
|
|
32 |
A |
187 |
180 |
77.97 |
|
|
|
33 |
A |
85 |
82 |
11.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23568.2 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 22741.0 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.369 |
|
|
|
2 |
N |
-0.766 |
|
|
|
3 |
N |
-0.640 |
|
|
|
4 |
C |
0.425 |
|
|
|
5 |
O |
-0.507 |
|
|
|
6 |
C |
0.338 |
|
|
|
7 |
N |
-0.758 |
|
|
|
8 |
H |
0.349 |
|
|
|
9 |
H |
0.295 |
|
|
|
10 |
H |
0.158 |
|
|
|
11 |
H |
0.256 |
|
|
|
12 |
H |
0.179 |
|
|
|
13 |
H |
0.301 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.609 |
1.711 |
0.002 |
2.348 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.232 |
-6.153 |
0.002 |
y |
-6.153 |
-31.752 |
-0.000 |
z |
0.002 |
-0.000 |
-38.385 |
|
Traceless |
| x | y | z |
x |
10.836 |
-6.153 |
0.002 |
y |
-6.153 |
-0.444 |
-0.000 |
z |
0.002 |
-0.000 |
-10.393 |
|
Polar |
3z2-r2 | -20.785 |
x2-y2 | 7.520 |
xy | -6.153 |
xz | 0.002 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.014 |
-0.626 |
0.000 |
y |
-0.626 |
8.449 |
0.000 |
z |
0.000 |
0.000 |
1.880 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |