Vibrational Frequencies calculated at B1B95/daug-cc-pVTZ
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' |
3579 |
3579 |
21.93 |
90.84 |
0.67 |
0.80 |
2 |
A' |
3428 |
3428 |
12.60 |
362.95 |
0.24 |
0.39 |
3 |
A' |
2945 |
2945 |
97.29 |
170.32 |
0.49 |
0.65 |
4 |
A' |
1692 |
1692 |
17.36 |
17.77 |
0.60 |
0.75 |
5 |
A' |
1459 |
1459 |
13.11 |
9.42 |
0.20 |
0.34 |
6 |
A' |
1387 |
1387 |
15.29 |
13.96 |
0.09 |
0.17 |
7 |
A' |
1073 |
1073 |
22.99 |
11.95 |
0.23 |
0.38 |
8 |
A" |
1161 |
1161 |
10.27 |
0.16 |
0.75 |
0.86 |
9 |
A" |
821 |
821 |
144.13 |
0.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8772.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8772.4 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.278 |
|
|
|
2 |
N |
-0.438 |
|
|
|
3 |
H |
0.674 |
|
|
|
4 |
H |
0.385 |
|
|
|
5 |
H |
0.658 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.319 |
-3.231 |
0.000 |
3.490 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.241 |
-2.352 |
0.000 |
y |
-2.352 |
-13.717 |
0.000 |
z |
0.000 |
0.000 |
-14.002 |
|
Traceless |
| x | y | z |
x |
1.619 |
-2.352 |
0.000 |
y |
-2.352 |
-0.596 |
0.000 |
z |
0.000 |
0.000 |
-1.022 |
|
Polar |
3z2-r2 | -2.045 |
x2-y2 | 1.476 |
xy | -2.352 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.799 |
0.105 |
0.000 |
y |
0.105 |
4.788 |
0.000 |
z |
0.000 |
0.000 |
2.981 |
<r2> (average value of r
2) Å
2
<r2> |
19.860 |
(<r2>)1/2 |
4.456 |