Vibrational Frequencies calculated at LSDA/6-311G**
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 |
3069 |
3031 |
12.78 |
|
|
|
2 |
A |
3068 |
3030 |
8.08 |
|
|
|
3 |
A |
3060 |
3022 |
20.09 |
|
|
|
4 |
A |
3056 |
3018 |
0.42 |
|
|
|
5 |
A |
2976 |
2939 |
7.72 |
|
|
|
6 |
A |
2974 |
2937 |
8.71 |
|
|
|
7 |
A |
2949 |
2912 |
9.79 |
|
|
|
8 |
A |
1767 |
1745 |
304.14 |
|
|
|
9 |
A |
1434 |
1416 |
11.09 |
|
|
|
10 |
A |
1418 |
1401 |
12.24 |
|
|
|
11 |
A |
1407 |
1390 |
0.56 |
|
|
|
12 |
A |
1401 |
1384 |
0.33 |
|
|
|
13 |
A |
1344 |
1327 |
23.98 |
|
|
|
14 |
A |
1341 |
1325 |
43.60 |
|
|
|
15 |
A |
1312 |
1296 |
15.01 |
|
|
|
16 |
A |
1302 |
1286 |
0.19 |
|
|
|
17 |
A |
1164 |
1149 |
12.74 |
|
|
|
18 |
A |
1148 |
1133 |
5.31 |
|
|
|
19 |
A |
1138 |
1124 |
38.56 |
|
|
|
20 |
A |
962 |
950 |
4.63 |
|
|
|
21 |
A |
913 |
902 |
0.57 |
|
|
|
22 |
A |
895 |
884 |
54.37 |
|
|
|
23 |
A |
895 |
884 |
1.99 |
|
|
|
24 |
A |
798 |
789 |
366.76 |
|
|
|
25 |
A |
586 |
579 |
49.38 |
|
|
|
26 |
A |
475 |
469 |
7.08 |
|
|
|
27 |
A |
427 |
422 |
4.58 |
|
|
|
28 |
A |
314 |
310 |
2.57 |
|
|
|
29 |
A |
281 |
278 |
1.82 |
|
|
|
30 |
A |
214 |
211 |
1.47 |
|
|
|
31 |
A |
203 |
201 |
0.16 |
|
|
|
32 |
A |
192 |
190 |
0.08 |
|
|
|
33 |
A |
46 |
46 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22264.0 cm
-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 21990.1 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 LSDA/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.161 |
|
|
|
2 |
C |
-0.145 |
|
|
|
3 |
H |
0.153 |
|
|
|
4 |
H |
0.159 |
|
|
|
5 |
H |
0.159 |
|
|
|
6 |
C |
-0.373 |
|
|
|
7 |
H |
0.153 |
|
|
|
8 |
H |
0.159 |
|
|
|
9 |
H |
0.159 |
|
|
|
10 |
C |
-0.373 |
|
|
|
11 |
O |
-0.215 |
|
|
|
12 |
O |
-0.146 |
|
|
|
13 |
N |
0.148 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.494 |
0.001 |
-0.665 |
2.581 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.677 |
-0.001 |
0.123 |
y |
-0.001 |
-35.028 |
0.003 |
z |
0.123 |
0.003 |
-37.449 |
|
Traceless |
| x | y | z |
x |
-2.439 |
-0.001 |
0.123 |
y |
-0.001 |
3.035 |
0.003 |
z |
0.123 |
0.003 |
-0.596 |
|
Polar |
3z2-r2 | -1.193 |
x2-y2 | -3.649 |
xy | -0.001 |
xz | 0.123 |
yz | 0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.768 |
0.000 |
0.039 |
y |
0.000 |
6.861 |
-0.000 |
z |
0.039 |
-0.000 |
6.368 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |