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' |
3781 |
3395 |
0.83 |
|
|
|
2 |
A' |
3293 |
2957 |
105.30 |
|
|
|
3 |
A' |
3253 |
2921 |
92.95 |
|
|
|
4 |
A' |
3159 |
2837 |
197.61 |
|
|
|
5 |
A' |
1641 |
1474 |
2.15 |
|
|
|
6 |
A' |
1630 |
1464 |
7.51 |
|
|
|
7 |
A' |
1602 |
1439 |
1.69 |
|
|
|
8 |
A' |
1374 |
1234 |
0.65 |
|
|
|
9 |
A' |
1298 |
1166 |
17.66 |
|
|
|
10 |
A' |
1005 |
903 |
9.95 |
|
|
|
11 |
A' |
869 |
780 |
128.47 |
|
|
|
12 |
A' |
414 |
372 |
5.55 |
|
|
|
13 |
A' |
293 |
263 |
3.16 |
|
|
|
14 |
A" |
3290 |
2954 |
40.73 |
|
|
|
15 |
A" |
3249 |
2918 |
66.43 |
|
|
|
16 |
A" |
3151 |
2830 |
55.50 |
|
|
|
17 |
A" |
1650 |
1482 |
20.34 |
|
|
|
18 |
A" |
1617 |
1452 |
0.18 |
|
|
|
19 |
A" |
1614 |
1449 |
13.12 |
|
|
|
20 |
A" |
1567 |
1407 |
4.44 |
|
|
|
21 |
A" |
1268 |
1138 |
43.32 |
|
|
|
22 |
A" |
1184 |
1063 |
0.10 |
|
|
|
23 |
A" |
1113 |
999 |
7.16 |
|
|
|
24 |
A" |
248 |
223 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21782.0 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 19560.3 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 |
N |
-0.374 |
|
|
|
2 |
H |
0.270 |
|
|
|
3 |
C |
-0.320 |
|
|
|
4 |
C |
-0.320 |
|
|
|
5 |
H |
0.093 |
|
|
|
6 |
H |
0.093 |
|
|
|
7 |
H |
0.121 |
|
|
|
8 |
H |
0.121 |
|
|
|
9 |
H |
0.158 |
|
|
|
10 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.160 |
-0.627 |
0.000 |
1.319 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.530 |
-2.270 |
0.000 |
y |
-2.270 |
-21.312 |
0.000 |
z |
0.000 |
0.000 |
-19.560 |
|
Traceless |
| x | y | z |
x |
-0.094 |
-2.270 |
0.000 |
y |
-2.270 |
-1.267 |
0.000 |
z |
0.000 |
0.000 |
1.360 |
|
Polar |
3z2-r2 | 2.721 |
x2-y2 | 0.782 |
xy | -2.270 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.722 |
-0.166 |
0.000 |
y |
-0.166 |
3.814 |
0.000 |
z |
0.000 |
0.000 |
4.459 |
<r2> (average value of r
2) Å
2
<r2> |
50.345 |
(<r2>)1/2 |
7.095 |