Vibrational Frequencies calculated at mPW1PW91/3-21G*
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 |
3485 |
3309 |
0.95 |
|
|
|
2 |
A |
3145 |
2987 |
2.02 |
|
|
|
3 |
A |
3100 |
2944 |
5.39 |
|
|
|
4 |
A |
3010 |
2858 |
109.32 |
|
|
|
5 |
A |
1590 |
1510 |
2.70 |
|
|
|
6 |
A |
1560 |
1481 |
1.49 |
|
|
|
7 |
A |
1555 |
1477 |
0.53 |
|
|
|
8 |
A |
1491 |
1416 |
0.47 |
|
|
|
9 |
A |
1264 |
1200 |
16.02 |
|
|
|
10 |
A |
1149 |
1091 |
5.85 |
|
|
|
11 |
A |
1120 |
1063 |
1.15 |
|
|
|
12 |
A |
948 |
900 |
29.98 |
|
|
|
13 |
A |
633 |
601 |
174.92 |
|
|
|
14 |
A |
332 |
315 |
14.85 |
|
|
|
15 |
A |
286 |
272 |
1.52 |
|
|
|
16 |
A |
168 |
160 |
0.19 |
|
|
|
17 |
B |
3503 |
3327 |
0.07 |
|
|
|
18 |
B |
3145 |
2987 |
43.77 |
|
|
|
19 |
B |
3101 |
2944 |
63.79 |
|
|
|
20 |
B |
2994 |
2843 |
9.73 |
|
|
|
21 |
B |
1587 |
1507 |
14.45 |
|
|
|
22 |
B |
1551 |
1473 |
22.28 |
|
|
|
23 |
B |
1478 |
1403 |
0.25 |
|
|
|
24 |
B |
1472 |
1398 |
1.26 |
|
|
|
25 |
B |
1175 |
1115 |
10.95 |
|
|
|
26 |
B |
1141 |
1084 |
20.41 |
|
|
|
27 |
B |
1007 |
956 |
0.18 |
|
|
|
28 |
B |
685 |
650 |
43.17 |
|
|
|
29 |
B |
474 |
450 |
7.58 |
|
|
|
30 |
B |
217 |
206 |
2.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24182.6 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 22963.8 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.466 |
|
|
|
2 |
N |
-0.466 |
|
|
|
3 |
C |
-0.471 |
|
|
|
4 |
C |
-0.471 |
|
|
|
5 |
H |
0.307 |
|
|
|
6 |
H |
0.307 |
|
|
|
7 |
H |
0.224 |
|
|
|
8 |
H |
0.186 |
|
|
|
9 |
H |
0.220 |
|
|
|
10 |
H |
0.224 |
|
|
|
11 |
H |
0.186 |
|
|
|
12 |
H |
0.220 |
|
|
|
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 |
1.741 |
1.741 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.436 |
-1.983 |
0.000 |
y |
-1.983 |
-25.212 |
0.000 |
z |
0.000 |
0.000 |
-29.160 |
|
Traceless |
| x | y | z |
x |
3.750 |
-1.983 |
0.000 |
y |
-1.983 |
1.086 |
0.000 |
z |
0.000 |
0.000 |
-4.837 |
|
Polar |
3z2-r2 | -9.673 |
x2-y2 | 1.776 |
xy | -1.983 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.615 |
-0.288 |
0.000 |
y |
-0.288 |
5.917 |
0.000 |
z |
0.000 |
0.000 |
4.501 |
<r2> (average value of r
2) Å
2
<r2> |
92.542 |
(<r2>)1/2 |
9.620 |