Vibrational Frequencies calculated at HF/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 |
3852 |
3500 |
35.14 |
|
|
|
2 |
A |
3291 |
2990 |
21.20 |
|
|
|
3 |
A |
3235 |
2939 |
21.21 |
|
|
|
4 |
A |
3166 |
2876 |
6.21 |
|
|
|
5 |
A |
1938 |
1761 |
367.72 |
|
|
|
6 |
A |
1661 |
1509 |
33.67 |
|
|
|
7 |
A |
1621 |
1472 |
1.01 |
|
|
|
8 |
A |
1610 |
1463 |
0.95 |
|
|
|
9 |
A |
1577 |
1433 |
3.62 |
|
|
|
10 |
A |
1306 |
1187 |
0.10 |
|
|
|
11 |
A |
1266 |
1150 |
1.84 |
|
|
|
12 |
A |
1240 |
1127 |
7.20 |
|
|
|
13 |
A |
1000 |
908 |
1.95 |
|
|
|
14 |
A |
563 |
511 |
67.63 |
|
|
|
15 |
A |
449 |
408 |
64.63 |
|
|
|
16 |
A |
241 |
219 |
4.44 |
|
|
|
17 |
A |
209 |
190 |
0.03 |
|
|
|
18 |
A |
121 |
110 |
0.30 |
|
|
|
19 |
B |
3847 |
3495 |
10.96 |
|
|
|
20 |
B |
3291 |
2990 |
12.77 |
|
|
|
21 |
B |
3235 |
2939 |
81.52 |
|
|
|
22 |
B |
3165 |
2875 |
128.32 |
|
|
|
23 |
B |
1714 |
1557 |
470.54 |
|
|
|
24 |
B |
1631 |
1482 |
2.14 |
|
|
|
25 |
B |
1609 |
1462 |
46.73 |
|
|
|
26 |
B |
1582 |
1437 |
6.76 |
|
|
|
27 |
B |
1372 |
1247 |
281.36 |
|
|
|
28 |
B |
1259 |
1144 |
23.50 |
|
|
|
29 |
B |
1243 |
1130 |
10.94 |
|
|
|
30 |
B |
1107 |
1005 |
4.13 |
|
|
|
31 |
B |
866 |
786 |
51.21 |
|
|
|
32 |
B |
791 |
719 |
20.43 |
|
|
|
33 |
B |
529 |
481 |
119.80 |
|
|
|
34 |
B |
347 |
315 |
45.81 |
|
|
|
35 |
B |
133 |
121 |
0.35 |
|
|
|
36 |
B |
129 |
117 |
9.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28097.8 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 25526.8 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 HF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.733 |
|
|
|
2 |
O |
-0.528 |
|
|
|
3 |
N |
-0.543 |
|
|
|
4 |
N |
-0.543 |
|
|
|
5 |
C |
-0.071 |
|
|
|
6 |
C |
-0.071 |
|
|
|
7 |
H |
0.212 |
|
|
|
8 |
H |
0.212 |
|
|
|
9 |
H |
0.086 |
|
|
|
10 |
H |
0.086 |
|
|
|
11 |
H |
0.121 |
|
|
|
12 |
H |
0.121 |
|
|
|
13 |
H |
0.092 |
|
|
|
14 |
H |
0.092 |
|
|
|
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 |
-3.798 |
3.798 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.357 |
-1.990 |
0.000 |
y |
-1.990 |
-30.127 |
0.000 |
z |
0.000 |
0.000 |
-37.664 |
|
Traceless |
| x | y | z |
x |
-3.461 |
-1.990 |
0.000 |
y |
-1.990 |
7.384 |
0.000 |
z |
0.000 |
0.000 |
-3.922 |
|
Polar |
3z2-r2 | -7.845 |
x2-y2 | -7.230 |
xy | -1.990 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.224 |
-0.329 |
0.000 |
y |
-0.329 |
8.367 |
0.000 |
z |
0.000 |
0.000 |
6.899 |
<r2> (average value of r
2) Å
2
<r2> |
190.344 |
(<r2>)1/2 |
13.797 |