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 |
3223 |
3078 |
3.64 |
|
|
|
2 |
A |
3193 |
3049 |
9.13 |
|
|
|
3 |
A |
3168 |
3025 |
1.88 |
|
|
|
4 |
A |
3060 |
2921 |
7.92 |
|
|
|
5 |
A |
2364 |
2257 |
16.37 |
|
|
|
6 |
A |
1722 |
1644 |
16.50 |
|
|
|
7 |
A |
1489 |
1422 |
14.93 |
|
|
|
8 |
A |
1433 |
1368 |
6.12 |
|
|
|
9 |
A |
1395 |
1332 |
3.06 |
|
|
|
10 |
A |
1259 |
1202 |
0.33 |
|
|
|
11 |
A |
1129 |
1078 |
0.29 |
|
|
|
12 |
A |
977 |
933 |
14.72 |
|
|
|
13 |
A |
923 |
881 |
2.47 |
|
|
|
14 |
A |
668 |
637 |
2.05 |
|
|
|
15 |
A |
401 |
383 |
0.12 |
|
|
|
16 |
A |
159 |
152 |
4.58 |
|
|
|
17 |
A |
3124 |
2983 |
8.75 |
|
|
|
18 |
A |
1484 |
1417 |
9.02 |
|
|
|
19 |
A |
1064 |
1016 |
0.04 |
|
|
|
20 |
A |
987 |
942 |
0.70 |
|
|
|
21 |
A |
755 |
721 |
38.12 |
|
|
|
22 |
A |
535 |
511 |
1.91 |
|
|
|
23 |
A |
290 |
277 |
3.41 |
|
|
|
24 |
A |
161 |
153 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17480.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16690.6 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 |
0.285 |
|
|
|
2 |
N |
-0.466 |
|
|
|
3 |
C |
-0.116 |
|
|
|
4 |
H |
0.162 |
|
|
|
5 |
C |
-0.052 |
|
|
|
6 |
H |
0.135 |
|
|
|
7 |
C |
-0.409 |
|
|
|
8 |
H |
0.160 |
|
|
|
9 |
H |
0.152 |
|
|
|
10 |
H |
0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.971 |
1.170 |
0.000 |
4.140 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.461 |
-2.501 |
0.000 |
y |
-2.501 |
-26.720 |
0.000 |
z |
0.000 |
0.000 |
-30.267 |
|
Traceless |
| x | y | z |
x |
-5.968 |
-2.501 |
0.000 |
y |
-2.501 |
5.644 |
0.000 |
z |
0.000 |
0.000 |
0.324 |
|
Polar |
3z2-r2 | 0.648 |
x2-y2 | -7.741 |
xy | -2.501 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.990 |
-0.026 |
0.000 |
y |
-0.026 |
6.334 |
0.000 |
z |
0.000 |
0.000 |
3.689 |
<r2> (average value of r
2) Å
2
<r2> |
125.049 |
(<r2>)1/2 |
11.183 |