Vibrational Frequencies calculated at B1B95/6-311G**
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 |
3726 |
3578 |
33.06 |
|
|
|
2 |
A |
3680 |
3533 |
40.59 |
|
|
|
3 |
A |
3608 |
3464 |
20.15 |
|
|
|
4 |
A |
3147 |
3021 |
16.19 |
|
|
|
5 |
A |
3067 |
2945 |
40.23 |
|
|
|
6 |
A |
3016 |
2896 |
50.68 |
|
|
|
7 |
A |
1831 |
1758 |
495.07 |
|
|
|
8 |
A |
1642 |
1577 |
147.82 |
|
|
|
9 |
A |
1523 |
1462 |
53.14 |
|
|
|
10 |
A |
1490 |
1431 |
83.21 |
|
|
|
11 |
A |
1486 |
1426 |
10.74 |
|
|
|
12 |
A |
1455 |
1397 |
21.00 |
|
|
|
13 |
A |
1407 |
1351 |
110.85 |
|
|
|
14 |
A |
1211 |
1163 |
5.59 |
|
|
|
15 |
A |
1152 |
1106 |
18.85 |
|
|
|
16 |
A |
1143 |
1098 |
12.18 |
|
|
|
17 |
A |
1083 |
1040 |
31.32 |
|
|
|
18 |
A |
901 |
865 |
5.03 |
|
|
|
19 |
A |
784 |
753 |
49.59 |
|
|
|
20 |
A |
596 |
572 |
26.55 |
|
|
|
21 |
A |
553 |
531 |
92.49 |
|
|
|
22 |
A |
535 |
513 |
56.06 |
|
|
|
23 |
A |
483 |
464 |
27.21 |
|
|
|
24 |
A |
387 |
371 |
146.05 |
|
|
|
25 |
A |
289 |
278 |
2.44 |
|
|
|
26 |
A |
159 |
153 |
2.99 |
|
|
|
27 |
A |
103 |
99 |
6.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20227.6 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 19420.6 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.234 |
|
|
|
2 |
H |
0.125 |
|
|
|
3 |
H |
0.135 |
|
|
|
4 |
H |
0.142 |
|
|
|
5 |
H |
0.245 |
|
|
|
6 |
N |
-0.443 |
|
|
|
7 |
C |
0.458 |
|
|
|
8 |
H |
0.218 |
|
|
|
9 |
H |
0.237 |
|
|
|
10 |
N |
-0.483 |
|
|
|
11 |
O |
-0.400 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.501 |
1.931 |
-0.607 |
4.044 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.263 |
5.202 |
-0.778 |
y |
5.202 |
-26.058 |
-1.896 |
z |
-0.778 |
-1.896 |
-31.392 |
|
Traceless |
| x | y | z |
x |
-2.538 |
5.202 |
-0.778 |
y |
5.202 |
5.269 |
-1.896 |
z |
-0.778 |
-1.896 |
-2.731 |
|
Polar |
3z2-r2 | -5.462 |
x2-y2 | -5.205 |
xy | 5.202 |
xz | -0.778 |
yz | -1.896 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.245 |
-0.116 |
0.105 |
y |
-0.116 |
6.171 |
-0.061 |
z |
0.105 |
-0.061 |
3.961 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |