Vibrational Frequencies calculated at B1B95/6-31G*
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 |
3632 |
3448 |
0.64 |
|
|
|
2 |
A |
3530 |
3351 |
1.92 |
|
|
|
3 |
A |
3186 |
3024 |
0.12 |
|
|
|
4 |
A |
1806 |
1714 |
0.19 |
|
|
|
5 |
A |
1682 |
1597 |
28.10 |
|
|
|
6 |
A |
1350 |
1282 |
0.61 |
|
|
|
7 |
A |
1307 |
1241 |
0.01 |
|
|
|
8 |
A |
1058 |
1004 |
0.90 |
|
|
|
9 |
A |
951 |
903 |
56.43 |
|
|
|
10 |
A |
843 |
800 |
160.68 |
|
|
|
11 |
A |
557 |
528 |
1.62 |
|
|
|
12 |
A |
338 |
321 |
0.02 |
|
|
|
13 |
A |
257 |
244 |
20.41 |
|
|
|
14 |
B |
3631 |
3447 |
1.94 |
|
|
|
15 |
B |
3529 |
3350 |
0.06 |
|
|
|
16 |
B |
3188 |
3026 |
55.40 |
|
|
|
17 |
B |
1691 |
1605 |
51.54 |
|
|
|
18 |
B |
1410 |
1338 |
11.01 |
|
|
|
19 |
B |
1214 |
1153 |
91.16 |
|
|
|
20 |
B |
1140 |
1082 |
0.96 |
|
|
|
21 |
B |
820 |
778 |
192.12 |
|
|
|
22 |
B |
765 |
726 |
275.93 |
|
|
|
23 |
B |
351 |
333 |
56.95 |
|
|
|
24 |
B |
254 |
241 |
97.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19244.0 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 18268.3 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.026 |
|
|
|
2 |
C |
-0.026 |
|
|
|
3 |
N |
-0.754 |
|
|
|
4 |
N |
-0.754 |
|
|
|
5 |
H |
0.139 |
|
|
|
6 |
H |
0.139 |
|
|
|
7 |
H |
0.320 |
|
|
|
8 |
H |
0.320 |
|
|
|
9 |
H |
0.321 |
|
|
|
10 |
H |
0.321 |
|
|
|
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 |
2.408 |
2.408 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.232 |
-1.849 |
0.000 |
y |
-1.849 |
-22.597 |
0.000 |
z |
0.000 |
0.000 |
-27.612 |
|
Traceless |
| x | y | z |
x |
4.873 |
-1.849 |
0.000 |
y |
-1.849 |
1.325 |
0.000 |
z |
0.000 |
0.000 |
-6.198 |
|
Polar |
3z2-r2 | -12.396 |
x2-y2 | 2.365 |
xy | -1.849 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.079 |
0.110 |
0.000 |
y |
0.110 |
8.331 |
0.000 |
z |
0.000 |
0.000 |
2.648 |
<r2> (average value of r
2) Å
2
<r2> |
97.060 |
(<r2>)1/2 |
9.852 |