Vibrational Frequencies calculated at mPW1PW91/STO-3G
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 |
3787 |
3329 |
0.15 |
|
|
|
2 |
A |
3590 |
3155 |
6.35 |
|
|
|
3 |
A |
3494 |
3071 |
0.04 |
|
|
|
4 |
A |
1929 |
1695 |
0.04 |
|
|
|
5 |
A |
1828 |
1607 |
15.96 |
|
|
|
6 |
A |
1430 |
1257 |
1.61 |
|
|
|
7 |
A |
1393 |
1224 |
0.35 |
|
|
|
8 |
A |
1114 |
979 |
1.88 |
|
|
|
9 |
A |
1037 |
912 |
40.49 |
|
|
|
10 |
A |
902 |
793 |
68.74 |
|
|
|
11 |
A |
557 |
489 |
0.05 |
|
|
|
12 |
A |
335 |
294 |
0.67 |
|
|
|
13 |
A |
272 |
239 |
8.22 |
|
|
|
14 |
B |
3787 |
3328 |
4.92 |
|
|
|
15 |
B |
3587 |
3152 |
0.58 |
|
|
|
16 |
B |
3485 |
3063 |
28.75 |
|
|
|
17 |
B |
1834 |
1612 |
8.10 |
|
|
|
18 |
B |
1505 |
1323 |
10.92 |
|
|
|
19 |
B |
1288 |
1132 |
18.57 |
|
|
|
20 |
B |
1213 |
1066 |
0.42 |
|
|
|
21 |
B |
836 |
735 |
296.26 |
|
|
|
22 |
B |
817 |
718 |
168.10 |
|
|
|
23 |
B |
369 |
324 |
66.56 |
|
|
|
24 |
B |
279 |
245 |
41.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20333.5 cm
-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 17871.1 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 mPW1PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.051 |
|
|
|
2 |
C |
-0.051 |
|
|
|
3 |
N |
-0.367 |
|
|
|
4 |
N |
-0.367 |
|
|
|
5 |
H |
0.072 |
|
|
|
6 |
H |
0.072 |
|
|
|
7 |
H |
0.173 |
|
|
|
8 |
H |
0.173 |
|
|
|
9 |
H |
0.173 |
|
|
|
10 |
H |
0.173 |
|
|
|
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 |
2.849 |
2.849 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.681 |
-0.937 |
0.000 |
y |
-0.937 |
-22.280 |
0.000 |
z |
0.000 |
0.000 |
-24.963 |
|
Traceless |
| x | y | z |
x |
3.941 |
-0.937 |
0.000 |
y |
-0.937 |
0.042 |
0.000 |
z |
0.000 |
0.000 |
-3.983 |
|
Polar |
3z2-r2 | -7.967 |
x2-y2 | 2.599 |
xy | -0.937 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.156 |
0.082 |
0.000 |
y |
0.082 |
5.963 |
0.000 |
z |
0.000 |
0.000 |
0.909 |
<r2> (average value of r
2) Å
2
<r2> |
99.036 |
(<r2>)1/2 |
9.952 |