Vibrational Frequencies calculated at B3LYP/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 |
3661 |
3533 |
26.87 |
|
|
|
2 |
A |
3533 |
3409 |
33.91 |
|
|
|
3 |
A |
3259 |
3144 |
3.45 |
|
|
|
4 |
A |
3182 |
3070 |
12.08 |
|
|
|
5 |
A |
3165 |
3054 |
3.72 |
|
|
|
6 |
A |
1749 |
1688 |
128.64 |
|
|
|
7 |
A |
1691 |
1632 |
69.00 |
|
|
|
8 |
A |
1668 |
1609 |
67.89 |
|
|
|
9 |
A |
1476 |
1424 |
60.15 |
|
|
|
10 |
A |
1380 |
1332 |
35.03 |
|
|
|
11 |
A |
1316 |
1270 |
141.89 |
|
|
|
12 |
A |
1130 |
1091 |
5.78 |
|
|
|
13 |
A |
1070 |
1032 |
5.04 |
|
|
|
14 |
A |
1041 |
1004 |
47.13 |
|
|
|
15 |
A |
1026 |
990 |
12.65 |
|
|
|
16 |
A |
854 |
824 |
65.92 |
|
|
|
17 |
A |
801 |
773 |
7.90 |
|
|
|
18 |
A |
649 |
626 |
56.07 |
|
|
|
19 |
A |
628 |
606 |
5.56 |
|
|
|
20 |
A |
509 |
491 |
161.39 |
|
|
|
21 |
A |
481 |
464 |
5.99 |
|
|
|
22 |
A |
460 |
444 |
91.24 |
|
|
|
23 |
A |
288 |
278 |
9.36 |
|
|
|
24 |
A |
149 |
144 |
6.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17582.3 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 16965.2 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.261 |
|
|
-0.367 |
2 |
C |
0.642 |
|
|
0.771 |
3 |
N |
-0.763 |
|
|
-0.943 |
4 |
O |
-0.513 |
|
|
-0.516 |
5 |
C |
-0.330 |
|
|
-0.256 |
6 |
H |
0.178 |
|
|
0.178 |
7 |
H |
0.319 |
|
|
0.413 |
8 |
H |
0.311 |
|
|
0.399 |
9 |
H |
0.224 |
|
|
0.159 |
10 |
H |
0.193 |
|
|
0.163 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.684 |
-3.421 |
0.003 |
3.489 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.676 |
-3.420 |
0.003 |
3.486 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.488 |
-2.920 |
0.005 |
y |
-2.920 |
-29.712 |
-0.003 |
z |
0.005 |
-0.003 |
-31.544 |
|
Traceless |
| x | y | z |
x |
9.140 |
-2.920 |
0.005 |
y |
-2.920 |
-3.196 |
-0.003 |
z |
0.005 |
-0.003 |
-5.945 |
|
Polar |
3z2-r2 | -11.889 |
x2-y2 | 8.224 |
xy | -2.920 |
xz | 0.005 |
yz | -0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.994 |
-0.800 |
-0.000 |
y |
-0.800 |
5.900 |
0.000 |
z |
-0.000 |
0.000 |
1.692 |
<r2> (average value of r
2) Å
2
<r2> |
115.194 |
(<r2>)1/2 |
10.733 |