Vibrational Frequencies calculated at PBEPBE/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 |
3668 |
3618 |
25.41 |
|
|
|
2 |
A |
3523 |
3475 |
20.39 |
|
|
|
3 |
A |
3091 |
3048 |
7.01 |
|
|
|
4 |
A |
3086 |
3043 |
15.43 |
|
|
|
5 |
A |
2999 |
2958 |
8.37 |
|
|
|
6 |
A |
1762 |
1738 |
272.83 |
|
|
|
7 |
A |
1571 |
1549 |
101.57 |
|
|
|
8 |
A |
1456 |
1436 |
9.00 |
|
|
|
9 |
A |
1436 |
1416 |
5.99 |
|
|
|
10 |
A |
1358 |
1340 |
65.41 |
|
|
|
11 |
A |
1312 |
1294 |
86.69 |
|
|
|
12 |
A |
1084 |
1069 |
0.49 |
|
|
|
13 |
A |
1016 |
1002 |
6.50 |
|
|
|
14 |
A |
949 |
936 |
4.14 |
|
|
|
15 |
A |
823 |
812 |
2.71 |
|
|
|
16 |
A |
662 |
652 |
11.62 |
|
|
|
17 |
A |
520 |
513 |
11.87 |
|
|
|
18 |
A |
507 |
500 |
8.48 |
|
|
|
19 |
A |
416 |
411 |
4.65 |
|
|
|
20 |
A |
77 |
76 |
189.61 |
|
|
|
21 |
A |
25 |
25 |
25.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15670.4 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15455.7 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.438 |
|
|
|
2 |
C |
0.509 |
|
|
|
3 |
N |
-0.583 |
|
|
|
4 |
O |
-0.463 |
|
|
|
5 |
H |
0.162 |
|
|
|
6 |
H |
0.109 |
|
|
|
7 |
H |
0.162 |
|
|
|
8 |
H |
0.276 |
|
|
|
9 |
H |
0.266 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.013 |
-3.608 |
0.058 |
3.608 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.019 |
-2.415 |
0.064 |
y |
-2.415 |
-25.179 |
-0.082 |
z |
0.064 |
-0.082 |
-24.534 |
|
Traceless |
| x | y | z |
x |
4.837 |
-2.415 |
0.064 |
y |
-2.415 |
-2.902 |
-0.082 |
z |
0.064 |
-0.082 |
-1.935 |
|
Polar |
3z2-r2 | -3.870 |
x2-y2 | 5.160 |
xy | -2.415 |
xz | 0.064 |
yz | -0.082 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.390 |
-0.238 |
0.001 |
y |
-0.238 |
5.590 |
-0.000 |
z |
0.001 |
-0.000 |
3.009 |
<r2> (average value of r
2) Å
2
<r2> |
75.765 |
(<r2>)1/2 |
8.704 |