Vibrational Frequencies calculated at PBEPBE_cp_opt/6-31G*
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 |
3612 |
3560 |
60.26 |
|
|
|
2 |
A |
3565 |
3514 |
34.95 |
|
|
|
3 |
A |
3440 |
3391 |
0.66 |
|
|
|
4 |
A |
3205 |
3159 |
917.75 |
|
|
|
5 |
A |
2987 |
2944 |
21.44 |
|
|
|
6 |
A |
2950 |
2907 |
928.85 |
|
|
|
7 |
A |
2875 |
2834 |
335.03 |
|
|
|
8 |
A |
1766 |
1741 |
447.34 |
|
|
|
9 |
A |
1713 |
1688 |
89.25 |
|
|
|
10 |
A |
1639 |
1616 |
6.60 |
|
|
|
11 |
A |
1620 |
1597 |
3.85 |
|
|
|
12 |
A |
1405 |
1385 |
31.72 |
|
|
|
13 |
A |
1393 |
1373 |
12.23 |
|
|
|
14 |
A |
1346 |
1327 |
25.09 |
|
|
|
15 |
A |
1325 |
1307 |
67.74 |
|
|
|
16 |
A |
1140 |
1124 |
62.05 |
|
|
|
17 |
A |
1103 |
1088 |
1.82 |
|
|
|
18 |
A |
1084 |
1068 |
6.47 |
|
|
|
19 |
A |
1032 |
1017 |
27.17 |
|
|
|
20 |
A |
1004 |
990 |
0.59 |
|
|
|
21 |
A |
901 |
889 |
69.29 |
|
|
|
22 |
A |
808 |
796 |
25.41 |
|
|
|
23 |
A |
734 |
723 |
154.69 |
|
|
|
24 |
A |
637 |
628 |
9.49 |
|
|
|
25 |
A |
575 |
567 |
6.26 |
|
|
|
26 |
A |
485 |
478 |
103.15 |
|
|
|
27 |
A |
354 |
349 |
88.64 |
|
|
|
28 |
A |
247 |
244 |
81.74 |
|
|
|
29 |
A |
188 |
186 |
1.23 |
|
|
|
30 |
A |
164 |
162 |
1.91 |
|
|
|
31 |
A |
143 |
141 |
4.33 |
|
|
|
32 |
A |
120 |
119 |
100.66 |
|
|
|
33 |
A |
58 |
57 |
7.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22809.2 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 22483.0 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 PBEPBE_cp_opt/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.000 |
|
|
|
2 |
N |
0.000 |
|
|
|
3 |
N |
-0.584 |
|
|
|
4 |
C |
0.000 |
|
|
|
5 |
O |
0.000 |
|
|
|
6 |
C |
0.184 |
|
|
|
7 |
N |
-0.675 |
|
|
|
8 |
H |
0.339 |
|
|
|
9 |
H |
0.000 |
|
|
|
10 |
H |
0.000 |
|
|
|
11 |
H |
0.281 |
|
|
|
12 |
H |
0.122 |
|
|
|
13 |
H |
0.333 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.398 |
1.489 |
-0.338 |
2.070 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.066 |
6.787 |
1.247 |
y |
6.787 |
-31.637 |
0.557 |
z |
1.247 |
0.557 |
-38.866 |
|
Traceless |
| x | y | z |
x |
10.185 |
6.787 |
1.247 |
y |
6.787 |
0.329 |
0.557 |
z |
1.247 |
0.557 |
-10.514 |
|
Polar |
3z2-r2 | -21.028 |
x2-y2 | 6.571 |
xy | 6.787 |
xz | 1.247 |
yz | 0.557 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.764 |
-0.024 |
0.130 |
y |
-0.024 |
5.702 |
-0.042 |
z |
0.130 |
-0.042 |
1.621 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |