Vibrational Frequencies calculated at B1B95/3-21G
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 |
3700 |
3539 |
32.87 |
|
|
|
2 |
A |
3567 |
3413 |
43.11 |
|
|
|
3 |
A |
3281 |
3139 |
2.33 |
|
|
|
4 |
A |
3204 |
3065 |
11.18 |
|
|
|
5 |
A |
3180 |
3042 |
3.23 |
|
|
|
6 |
A |
1769 |
1692 |
146.54 |
|
|
|
7 |
A |
1704 |
1630 |
44.52 |
|
|
|
8 |
A |
1671 |
1599 |
93.59 |
|
|
|
9 |
A |
1463 |
1400 |
78.48 |
|
|
|
10 |
A |
1381 |
1321 |
57.91 |
|
|
|
11 |
A |
1321 |
1263 |
102.12 |
|
|
|
12 |
A |
1130 |
1081 |
3.97 |
|
|
|
13 |
A |
1066 |
1020 |
4.38 |
|
|
|
14 |
A |
1042 |
997 |
61.99 |
|
|
|
15 |
A |
1034 |
989 |
6.39 |
|
|
|
16 |
A |
861 |
824 |
76.41 |
|
|
|
17 |
A |
809 |
774 |
7.66 |
|
|
|
18 |
A |
659 |
631 |
74.02 |
|
|
|
19 |
A |
625 |
598 |
5.28 |
|
|
|
20 |
A |
528 |
505 |
210.16 |
|
|
|
21 |
A |
476 |
456 |
5.93 |
|
|
|
22 |
A |
475 |
455 |
31.41 |
|
|
|
23 |
A |
274 |
263 |
10.40 |
|
|
|
24 |
A |
149 |
142 |
6.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17684.0 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16918.3 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.294 |
|
|
|
2 |
C |
0.647 |
|
|
|
3 |
N |
-0.795 |
|
|
|
4 |
O |
-0.516 |
|
|
|
5 |
C |
-0.362 |
|
|
|
6 |
H |
0.201 |
|
|
|
7 |
H |
0.335 |
|
|
|
8 |
H |
0.326 |
|
|
|
9 |
H |
0.245 |
|
|
|
10 |
H |
0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.737 |
-3.448 |
0.000 |
3.526 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.164 |
-2.885 |
-0.001 |
y |
-2.885 |
-29.516 |
0.000 |
z |
-0.001 |
0.000 |
-31.598 |
|
Traceless |
| x | y | z |
x |
9.393 |
-2.885 |
-0.001 |
y |
-2.885 |
-3.135 |
0.000 |
z |
-0.001 |
0.000 |
-6.258 |
|
Polar |
3z2-r2 | -12.517 |
x2-y2 | 8.352 |
xy | -2.885 |
xz | -0.001 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.874 |
-0.799 |
-0.001 |
y |
-0.799 |
5.861 |
0.000 |
z |
-0.001 |
0.000 |
1.700 |
<r2> (average value of r
2) Å
2
<r2> |
114.107 |
(<r2>)1/2 |
10.682 |