Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3872 |
3518 |
47.78 |
|
|
|
2 |
A |
3257 |
2960 |
21.75 |
|
|
|
3 |
A |
3238 |
2942 |
35.78 |
|
|
|
4 |
A |
3216 |
2922 |
50.72 |
|
|
|
5 |
A |
3187 |
2896 |
22.41 |
|
|
|
6 |
A |
3184 |
2893 |
13.75 |
|
|
|
7 |
A |
3143 |
2856 |
67.98 |
|
|
|
8 |
A |
1956 |
1777 |
660.06 |
|
|
|
9 |
A |
1665 |
1513 |
3.59 |
|
|
|
10 |
A |
1625 |
1477 |
10.71 |
|
|
|
11 |
A |
1591 |
1445 |
2.71 |
|
|
|
12 |
A |
1586 |
1441 |
52.71 |
|
|
|
13 |
A |
1498 |
1361 |
9.49 |
|
|
|
14 |
A |
1463 |
1329 |
29.09 |
|
|
|
15 |
A |
1434 |
1303 |
35.88 |
|
|
|
16 |
A |
1379 |
1253 |
95.81 |
|
|
|
17 |
A |
1351 |
1227 |
19.51 |
|
|
|
18 |
A |
1321 |
1201 |
0.73 |
|
|
|
19 |
A |
1289 |
1171 |
5.90 |
|
|
|
20 |
A |
1191 |
1082 |
0.28 |
|
|
|
21 |
A |
1158 |
1052 |
20.88 |
|
|
|
22 |
A |
1068 |
970 |
10.87 |
|
|
|
23 |
A |
982 |
892 |
3.14 |
|
|
|
24 |
A |
976 |
886 |
3.29 |
|
|
|
25 |
A |
950 |
863 |
5.52 |
|
|
|
26 |
A |
881 |
800 |
5.12 |
|
|
|
27 |
A |
745 |
677 |
10.06 |
|
|
|
28 |
A |
694 |
631 |
24.69 |
|
|
|
29 |
A |
611 |
555 |
45.07 |
|
|
|
30 |
A |
525 |
477 |
61.91 |
|
|
|
31 |
A |
508 |
462 |
25.67 |
|
|
|
32 |
A |
204 |
185 |
5.15 |
|
|
|
33 |
A |
149 |
135 |
0.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25948.5 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 23576.8 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-1.061 |
|
|
|
2 |
C |
1.366 |
|
|
|
3 |
C |
-0.326 |
|
|
|
4 |
C |
-0.137 |
|
|
|
5 |
C |
0.180 |
|
|
|
6 |
O |
-0.986 |
|
|
|
7 |
H |
0.167 |
|
|
|
8 |
H |
0.154 |
|
|
|
9 |
H |
0.134 |
|
|
|
10 |
H |
0.122 |
|
|
|
11 |
H |
0.138 |
|
|
|
12 |
H |
0.123 |
|
|
|
13 |
H |
0.125 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.411 |
-0.486 |
0.411 |
4.457 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.119 |
-0.236 |
0.211 |
y |
-0.236 |
-31.577 |
-0.273 |
z |
0.211 |
-0.273 |
-35.667 |
|
Traceless |
| x | y | z |
x |
-11.497 |
-0.236 |
0.211 |
y |
-0.236 |
8.816 |
-0.273 |
z |
0.211 |
-0.273 |
2.681 |
|
Polar |
3z2-r2 | 5.363 |
x2-y2 | -13.542 |
xy | -0.236 |
xz | 0.211 |
yz | -0.273 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.979 |
0.291 |
-0.044 |
y |
0.291 |
7.852 |
0.027 |
z |
-0.044 |
0.027 |
6.256 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |