Vibrational Frequencies calculated at PBEPBE/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 |
3379 |
3360 |
0.68 |
|
|
|
2 |
A |
3041 |
3024 |
2.00 |
|
|
|
3 |
A |
2988 |
2971 |
5.60 |
|
|
|
4 |
A |
2896 |
2879 |
131.19 |
|
|
|
5 |
A |
1488 |
1479 |
0.87 |
|
|
|
6 |
A |
1436 |
1427 |
1.55 |
|
|
|
7 |
A |
1410 |
1402 |
0.09 |
|
|
|
8 |
A |
1371 |
1363 |
0.00 |
|
|
|
9 |
A |
1211 |
1204 |
12.37 |
|
|
|
10 |
A |
1091 |
1085 |
2.13 |
|
|
|
11 |
A |
1080 |
1074 |
0.31 |
|
|
|
12 |
A |
916 |
911 |
14.27 |
|
|
|
13 |
A |
696 |
692 |
128.00 |
|
|
|
14 |
A |
332 |
330 |
8.40 |
|
|
|
15 |
A |
282 |
280 |
0.42 |
|
|
|
16 |
A |
173 |
172 |
0.62 |
|
|
|
17 |
B |
3397 |
3377 |
1.20 |
|
|
|
18 |
B |
3041 |
3024 |
46.02 |
|
|
|
19 |
B |
2989 |
2972 |
68.00 |
|
|
|
20 |
B |
2879 |
2862 |
13.11 |
|
|
|
21 |
B |
1447 |
1439 |
8.79 |
|
|
|
22 |
B |
1397 |
1389 |
18.54 |
|
|
|
23 |
B |
1385 |
1377 |
2.10 |
|
|
|
24 |
B |
1357 |
1349 |
0.47 |
|
|
|
25 |
B |
1117 |
1111 |
4.35 |
|
|
|
26 |
B |
1085 |
1079 |
11.90 |
|
|
|
27 |
B |
987 |
982 |
0.86 |
|
|
|
28 |
B |
750 |
745 |
32.03 |
|
|
|
29 |
B |
492 |
489 |
2.21 |
|
|
|
30 |
B |
219 |
218 |
1.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23165.4 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 23031.0 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.171 |
|
|
|
2 |
N |
-0.171 |
|
|
|
3 |
C |
-0.003 |
|
|
|
4 |
C |
-0.003 |
|
|
|
5 |
H |
0.095 |
|
|
|
6 |
H |
0.095 |
|
|
|
7 |
H |
0.031 |
|
|
|
8 |
H |
0.018 |
|
|
|
9 |
H |
0.031 |
|
|
|
10 |
H |
0.031 |
|
|
|
11 |
H |
0.018 |
|
|
|
12 |
H |
0.031 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.223 |
1.223 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.938 |
-1.602 |
0.000 |
y |
-1.602 |
-26.076 |
0.000 |
z |
0.000 |
0.000 |
-29.437 |
|
Traceless |
| x | y | z |
x |
3.818 |
-1.602 |
0.000 |
y |
-1.602 |
0.612 |
0.000 |
z |
0.000 |
0.000 |
-4.430 |
|
Polar |
3z2-r2 | -8.860 |
x2-y2 | 2.138 |
xy | -1.602 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.510 |
-0.176 |
0.000 |
y |
-0.176 |
7.181 |
0.000 |
z |
0.000 |
0.000 |
5.539 |
<r2> (average value of r
2) Å
2
<r2> |
92.847 |
(<r2>)1/2 |
9.636 |