Vibrational Frequencies calculated at HF/3-21G*
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 |
3827 |
3454 |
4.34 |
117.78 |
0.73 |
0.84 |
2 |
A |
3717 |
3355 |
4.13 |
239.40 |
0.08 |
0.15 |
3 |
A |
3327 |
3003 |
0.09 |
142.39 |
0.31 |
0.48 |
4 |
A |
1894 |
1709 |
0.22 |
56.70 |
0.20 |
0.34 |
5 |
A |
1832 |
1654 |
16.53 |
14.56 |
0.69 |
0.81 |
6 |
A |
1472 |
1328 |
1.53 |
22.87 |
0.48 |
0.65 |
7 |
A |
1357 |
1225 |
0.03 |
11.55 |
0.69 |
0.82 |
8 |
A |
1097 |
991 |
27.50 |
4.42 |
0.44 |
0.62 |
9 |
A |
1066 |
962 |
66.19 |
2.51 |
0.48 |
0.65 |
10 |
A |
630 |
568 |
343.65 |
7.56 |
0.04 |
0.08 |
11 |
A |
593 |
535 |
68.47 |
5.44 |
0.62 |
0.76 |
12 |
A |
336 |
303 |
10.23 |
6.13 |
0.73 |
0.84 |
13 |
A |
255 |
230 |
23.53 |
5.29 |
0.75 |
0.86 |
14 |
B |
3827 |
3454 |
11.23 |
39.53 |
0.75 |
0.86 |
15 |
B |
3716 |
3354 |
8.73 |
47.36 |
0.75 |
0.86 |
16 |
B |
3331 |
3007 |
50.20 |
0.11 |
0.75 |
0.86 |
17 |
B |
1836 |
1657 |
78.17 |
4.77 |
0.75 |
0.86 |
18 |
B |
1515 |
1368 |
2.27 |
1.01 |
0.75 |
0.86 |
19 |
B |
1224 |
1104 |
18.63 |
2.52 |
0.75 |
0.86 |
20 |
B |
1197 |
1080 |
101.40 |
1.41 |
0.75 |
0.86 |
21 |
B |
951 |
859 |
28.62 |
22.97 |
0.75 |
0.86 |
22 |
B |
554 |
500 |
382.97 |
6.87 |
0.75 |
0.86 |
23 |
B |
350 |
316 |
10.18 |
0.56 |
0.75 |
0.86 |
24 |
B |
127 |
115 |
256.87 |
0.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 20014.6 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 18065.2 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.017 |
|
|
|
2 |
C |
0.017 |
|
|
|
3 |
N |
-0.862 |
|
|
|
4 |
N |
-0.862 |
|
|
|
5 |
H |
0.217 |
|
|
|
6 |
H |
0.217 |
|
|
|
7 |
H |
0.315 |
|
|
|
8 |
H |
0.315 |
|
|
|
9 |
H |
0.313 |
|
|
|
10 |
H |
0.313 |
|
|
|
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 |
2.101 |
2.101 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.183 |
-2.141 |
0.000 |
y |
-2.141 |
-22.145 |
0.000 |
z |
0.000 |
0.000 |
-27.978 |
|
Traceless |
| x | y | z |
x |
4.879 |
-2.141 |
0.000 |
y |
-2.141 |
1.935 |
0.000 |
z |
0.000 |
0.000 |
-6.814 |
|
Polar |
3z2-r2 | -13.629 |
x2-y2 | 1.962 |
xy | -2.141 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.420 |
0.417 |
0.000 |
y |
0.417 |
7.219 |
0.000 |
z |
0.000 |
0.000 |
1.706 |
<r2> (average value of r
2) Å
2
<r2> |
97.660 |
(<r2>)1/2 |
9.882 |