Vibrational Frequencies calculated at mPW1PW91/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 |
3531 |
3384 |
0.21 |
|
|
|
2 |
A |
3140 |
3009 |
2.28 |
|
|
|
3 |
A |
3089 |
2961 |
8.06 |
|
|
|
4 |
A |
3002 |
2877 |
114.83 |
|
|
|
5 |
A |
1549 |
1485 |
1.37 |
|
|
|
6 |
A |
1495 |
1433 |
1.24 |
|
|
|
7 |
A |
1469 |
1408 |
0.01 |
|
|
|
8 |
A |
1430 |
1370 |
0.02 |
|
|
|
9 |
A |
1272 |
1219 |
13.39 |
|
|
|
10 |
A |
1170 |
1121 |
0.69 |
|
|
|
11 |
A |
1131 |
1084 |
0.08 |
|
|
|
12 |
A |
947 |
907 |
8.61 |
|
|
|
13 |
A |
741 |
710 |
149.08 |
|
|
|
14 |
A |
343 |
328 |
9.16 |
|
|
|
15 |
A |
294 |
282 |
0.44 |
|
|
|
16 |
A |
180 |
173 |
0.50 |
|
|
|
17 |
B |
3548 |
3400 |
1.42 |
|
|
|
18 |
B |
3140 |
3009 |
46.07 |
|
|
|
19 |
B |
3090 |
2961 |
69.55 |
|
|
|
20 |
B |
2988 |
2863 |
11.03 |
|
|
|
21 |
B |
1506 |
1443 |
10.23 |
|
|
|
22 |
B |
1459 |
1398 |
17.78 |
|
|
|
23 |
B |
1448 |
1387 |
2.02 |
|
|
|
24 |
B |
1417 |
1358 |
0.56 |
|
|
|
25 |
B |
1173 |
1124 |
4.79 |
|
|
|
26 |
B |
1129 |
1082 |
12.72 |
|
|
|
27 |
B |
1042 |
998 |
0.83 |
|
|
|
28 |
B |
763 |
731 |
33.44 |
|
|
|
29 |
B |
513 |
491 |
2.78 |
|
|
|
30 |
B |
222 |
212 |
1.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24109.1 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 23103.7 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 mPW1PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.206 |
|
|
|
2 |
N |
-0.206 |
|
|
|
3 |
C |
-0.009 |
|
|
|
4 |
C |
-0.009 |
|
|
|
5 |
H |
0.104 |
|
|
|
6 |
H |
0.104 |
|
|
|
7 |
H |
0.043 |
|
|
|
8 |
H |
0.027 |
|
|
|
9 |
H |
0.040 |
|
|
|
10 |
H |
0.043 |
|
|
|
11 |
H |
0.027 |
|
|
|
12 |
H |
0.040 |
|
|
|
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 |
1.304 |
1.304 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.663 |
-1.656 |
0.000 |
y |
-1.656 |
-25.685 |
0.000 |
z |
0.000 |
0.000 |
-29.074 |
|
Traceless |
| x | y | z |
x |
3.717 |
-1.656 |
0.000 |
y |
-1.656 |
0.683 |
0.000 |
z |
0.000 |
0.000 |
-4.400 |
|
Polar |
3z2-r2 | -8.799 |
x2-y2 | 2.023 |
xy | -1.656 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.243 |
-0.176 |
0.000 |
y |
-0.176 |
6.660 |
0.000 |
z |
0.000 |
0.000 |
5.236 |
<r2> (average value of r
2) Å
2
<r2> |
91.315 |
(<r2>)1/2 |
9.556 |