Vibrational Frequencies calculated at wB97X-D/6-311G**
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 |
3567 |
3412 |
0.05 |
|
|
|
2 |
A |
3125 |
2989 |
3.33 |
|
|
|
3 |
A |
3078 |
2944 |
5.25 |
|
|
|
4 |
A |
2997 |
2866 |
120.36 |
|
|
|
5 |
A |
1561 |
1493 |
1.90 |
|
|
|
6 |
A |
1528 |
1461 |
0.89 |
|
|
|
7 |
A |
1499 |
1434 |
0.11 |
|
|
|
8 |
A |
1457 |
1394 |
0.07 |
|
|
|
9 |
A |
1281 |
1226 |
12.48 |
|
|
|
10 |
A |
1170 |
1119 |
0.63 |
|
|
|
11 |
A |
1153 |
1102 |
0.28 |
|
|
|
12 |
A |
950 |
909 |
12.60 |
|
|
|
13 |
A |
747 |
715 |
161.37 |
|
|
|
14 |
A |
348 |
333 |
10.72 |
|
|
|
15 |
A |
312 |
298 |
0.00 |
|
|
|
16 |
A |
194 |
185 |
0.43 |
|
|
|
17 |
B |
3583 |
3427 |
1.65 |
|
|
|
18 |
B |
3124 |
2988 |
58.75 |
|
|
|
19 |
B |
3079 |
2945 |
76.24 |
|
|
|
20 |
B |
2983 |
2853 |
10.92 |
|
|
|
21 |
B |
1531 |
1464 |
13.35 |
|
|
|
22 |
B |
1491 |
1426 |
16.95 |
|
|
|
23 |
B |
1470 |
1406 |
0.35 |
|
|
|
24 |
B |
1445 |
1382 |
1.77 |
|
|
|
25 |
B |
1187 |
1136 |
5.11 |
|
|
|
26 |
B |
1146 |
1096 |
15.99 |
|
|
|
27 |
B |
1045 |
1000 |
0.07 |
|
|
|
28 |
B |
757 |
724 |
37.44 |
|
|
|
29 |
B |
522 |
500 |
3.19 |
|
|
|
30 |
B |
225 |
215 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24276.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 23220.3 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 wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.329 |
|
|
|
2 |
N |
-0.329 |
|
|
|
3 |
C |
-0.216 |
|
|
|
4 |
C |
-0.216 |
|
|
|
5 |
H |
0.211 |
|
|
|
6 |
H |
0.211 |
|
|
|
7 |
H |
0.121 |
|
|
|
8 |
H |
0.098 |
|
|
|
9 |
H |
0.114 |
|
|
|
10 |
H |
0.121 |
|
|
|
11 |
H |
0.098 |
|
|
|
12 |
H |
0.114 |
|
|
|
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 |
1.519 |
1.519 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.827 |
-1.767 |
0.000 |
y |
-1.767 |
-25.727 |
0.000 |
z |
0.000 |
0.000 |
-29.458 |
|
Traceless |
| x | y | z |
x |
3.766 |
-1.767 |
0.000 |
y |
-1.767 |
0.915 |
0.000 |
z |
0.000 |
0.000 |
-4.681 |
|
Polar |
3z2-r2 | -9.362 |
x2-y2 | 1.900 |
xy | -1.767 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.400 |
-0.180 |
0.000 |
y |
-0.180 |
6.758 |
0.000 |
z |
0.000 |
0.000 |
5.440 |
<r2> (average value of r
2) Å
2
<r2> |
91.219 |
(<r2>)1/2 |
9.551 |