Vibrational Frequencies calculated at HF/Def2TZVPP
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 |
3911 |
3545 |
78.96 |
|
|
|
2 |
A |
3429 |
3108 |
4.05 |
|
|
|
3 |
A |
3399 |
3081 |
6.14 |
|
|
|
4 |
A |
3280 |
2973 |
7.68 |
|
|
|
5 |
A |
3213 |
2912 |
24.84 |
|
|
|
6 |
A |
3167 |
2871 |
31.64 |
|
|
|
7 |
A |
1760 |
1595 |
61.09 |
|
|
|
8 |
A |
1660 |
1504 |
12.81 |
|
|
|
9 |
A |
1623 |
1471 |
12.42 |
|
|
|
10 |
A |
1602 |
1452 |
6.81 |
|
|
|
11 |
A |
1574 |
1427 |
43.81 |
|
|
|
12 |
A |
1541 |
1397 |
0.97 |
|
|
|
13 |
A |
1497 |
1356 |
2.95 |
|
|
|
14 |
A |
1374 |
1246 |
14.87 |
|
|
|
15 |
A |
1245 |
1129 |
14.80 |
|
|
|
16 |
A |
1230 |
1115 |
1.38 |
|
|
|
17 |
A |
1166 |
1057 |
30.07 |
|
|
|
18 |
A |
1163 |
1054 |
0.83 |
|
|
|
19 |
A |
1094 |
991 |
10.96 |
|
|
|
20 |
A |
1050 |
951 |
6.15 |
|
|
|
21 |
A |
1002 |
908 |
1.76 |
|
|
|
22 |
A |
999 |
906 |
5.28 |
|
|
|
23 |
A |
837 |
758 |
63.04 |
|
|
|
24 |
A |
758 |
687 |
10.26 |
|
|
|
25 |
A |
718 |
651 |
1.28 |
|
|
|
26 |
A |
692 |
627 |
6.65 |
|
|
|
27 |
A |
535 |
485 |
84.02 |
|
|
|
28 |
A |
375 |
340 |
5.71 |
|
|
|
29 |
A |
281 |
255 |
9.07 |
|
|
|
30 |
A |
80 |
72 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23126.7 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20962.1 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.239 |
|
|
|
2 |
H |
0.072 |
|
|
|
3 |
H |
0.112 |
|
|
|
4 |
H |
0.072 |
|
|
|
5 |
N |
-0.296 |
|
|
|
6 |
H |
0.185 |
|
|
|
7 |
C |
0.350 |
|
|
|
8 |
N |
-0.426 |
|
|
|
9 |
C |
0.003 |
|
|
|
10 |
H |
0.090 |
|
|
|
11 |
C |
-0.036 |
|
|
|
12 |
H |
0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.675 |
3.629 |
-0.001 |
3.691 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.759 |
0.662 |
-0.001 |
y |
0.662 |
-34.552 |
0.000 |
z |
-0.001 |
0.000 |
-38.350 |
|
Traceless |
| x | y | z |
x |
5.693 |
0.662 |
-0.001 |
y |
0.662 |
0.002 |
0.000 |
z |
-0.001 |
0.000 |
-5.695 |
|
Polar |
3z2-r2 | -11.390 |
x2-y2 | 3.794 |
xy | 0.662 |
xz | -0.001 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.877 |
0.067 |
-0.000 |
y |
0.067 |
8.540 |
0.000 |
z |
-0.000 |
0.000 |
5.700 |
<r2> (average value of r
2) Å
2
<r2> |
136.945 |
(<r2>)1/2 |
11.702 |