Vibrational Frequencies calculated at HF/CEP-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' |
3476 |
3133 |
16.32 |
66.80 |
0.67 |
0.80 |
2 |
A' |
3410 |
3074 |
9.20 |
103.25 |
0.35 |
0.52 |
3 |
A' |
3367 |
3035 |
5.74 |
63.20 |
0.19 |
0.32 |
4 |
A' |
1824 |
1644 |
7.42 |
146.43 |
0.21 |
0.35 |
5 |
A' |
1740 |
1569 |
175.77 |
134.32 |
0.33 |
0.49 |
6 |
A' |
1546 |
1394 |
16.92 |
33.86 |
0.42 |
0.59 |
7 |
A' |
1399 |
1261 |
5.41 |
17.57 |
0.38 |
0.55 |
8 |
A' |
1268 |
1143 |
61.81 |
45.57 |
0.56 |
0.72 |
9 |
A' |
989 |
891 |
22.19 |
1.73 |
0.73 |
0.85 |
10 |
A' |
643 |
579 |
8.83 |
8.56 |
0.33 |
0.50 |
11 |
A' |
371 |
335 |
2.12 |
0.61 |
0.75 |
0.86 |
12 |
A" |
1152 |
1039 |
49.17 |
16.37 |
0.75 |
0.86 |
13 |
A" |
1091 |
984 |
52.29 |
5.68 |
0.75 |
0.86 |
14 |
A" |
749 |
675 |
2.50 |
7.03 |
0.75 |
0.86 |
15 |
A" |
194 |
175 |
0.10 |
0.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11609.3 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 10464.6 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 HF/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.336 |
|
|
|
2 |
C |
-0.113 |
|
|
|
3 |
N |
0.061 |
|
|
|
4 |
O |
-0.242 |
|
|
|
5 |
H |
0.194 |
|
|
|
6 |
H |
0.179 |
|
|
|
7 |
H |
0.257 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.858 |
3.689 |
0.000 |
4.130 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.167 |
-0.629 |
0.000 |
y |
-0.629 |
-24.280 |
0.000 |
z |
0.000 |
0.000 |
-24.239 |
|
Traceless |
| x | y | z |
x |
1.092 |
-0.629 |
0.000 |
y |
-0.629 |
-0.576 |
0.000 |
z |
0.000 |
0.000 |
-0.516 |
|
Polar |
3z2-r2 | -1.032 |
x2-y2 | 1.113 |
xy | -0.629 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.999 |
2.841 |
0.000 |
y |
2.841 |
5.304 |
0.000 |
z |
0.000 |
0.000 |
2.068 |
<r2> (average value of r
2) Å
2
<r2> |
63.917 |
(<r2>)1/2 |
7.995 |