Vibrational Frequencies calculated at HF/LANL2DZ
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 |
3948 |
3553 |
88.68 |
|
|
|
2 |
A |
3518 |
3165 |
7.84 |
|
|
|
3 |
A |
3490 |
3141 |
3.74 |
|
|
|
4 |
A |
3342 |
3007 |
12.23 |
|
|
|
5 |
A |
3276 |
2948 |
38.60 |
|
|
|
6 |
A |
3207 |
2886 |
45.81 |
|
|
|
7 |
A |
1752 |
1577 |
66.43 |
|
|
|
8 |
A |
1658 |
1492 |
5.34 |
|
|
|
9 |
A |
1640 |
1476 |
5.55 |
|
|
|
10 |
A |
1640 |
1476 |
14.31 |
|
|
|
11 |
A |
1577 |
1419 |
1.07 |
|
|
|
12 |
A |
1558 |
1402 |
49.94 |
|
|
|
13 |
A |
1493 |
1344 |
2.20 |
|
|
|
14 |
A |
1398 |
1258 |
24.72 |
|
|
|
15 |
A |
1261 |
1135 |
17.34 |
|
|
|
16 |
A |
1216 |
1094 |
3.47 |
|
|
|
17 |
A |
1198 |
1078 |
3.82 |
|
|
|
18 |
A |
1190 |
1071 |
33.25 |
|
|
|
19 |
A |
1099 |
989 |
17.75 |
|
|
|
20 |
A |
1062 |
956 |
8.14 |
|
|
|
21 |
A |
1023 |
920 |
4.97 |
|
|
|
22 |
A |
1017 |
915 |
1.83 |
|
|
|
23 |
A |
866 |
779 |
78.54 |
|
|
|
24 |
A |
763 |
687 |
22.27 |
|
|
|
25 |
A |
723 |
650 |
2.32 |
|
|
|
26 |
A |
715 |
643 |
152.71 |
|
|
|
27 |
A |
694 |
625 |
11.12 |
|
|
|
28 |
A |
371 |
334 |
6.86 |
|
|
|
29 |
A |
284 |
255 |
9.42 |
|
|
|
30 |
A |
93 |
84 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23535.1 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 21179.2 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.615 |
|
|
|
2 |
H |
0.189 |
|
|
|
3 |
H |
0.236 |
|
|
|
4 |
H |
0.189 |
|
|
|
5 |
N |
-0.602 |
|
|
|
6 |
H |
0.378 |
|
|
|
7 |
C |
0.366 |
|
|
|
8 |
N |
-0.268 |
|
|
|
9 |
C |
-0.204 |
|
|
|
10 |
H |
0.227 |
|
|
|
11 |
C |
-0.127 |
|
|
|
12 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.547 |
4.108 |
-0.001 |
4.145 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.308 |
0.760 |
-0.001 |
y |
0.760 |
-35.756 |
-0.004 |
z |
-0.001 |
-0.004 |
-39.179 |
|
Traceless |
| x | y | z |
x |
7.159 |
0.760 |
-0.001 |
y |
0.760 |
-1.013 |
-0.004 |
z |
-0.001 |
-0.004 |
-6.147 |
|
Polar |
3z2-r2 | -12.293 |
x2-y2 | 5.448 |
xy | 0.760 |
xz | -0.001 |
yz | -0.004 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.687 |
0.152 |
0.000 |
y |
0.152 |
7.810 |
-0.000 |
z |
0.000 |
-0.000 |
4.097 |
<r2> (average value of r
2) Å
2
<r2> |
139.976 |
(<r2>)1/2 |
11.831 |