Vibrational Frequencies calculated at B3LYP/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' |
3477 |
3361 |
1.64 |
|
|
|
2 |
A' |
3088 |
2985 |
40.59 |
|
|
|
3 |
A' |
3021 |
2921 |
56.69 |
|
|
|
4 |
A' |
3013 |
2913 |
40.41 |
|
|
|
5 |
A' |
2999 |
2900 |
15.94 |
|
|
|
6 |
A' |
1665 |
1610 |
23.69 |
|
|
|
7 |
A' |
1512 |
1461 |
5.37 |
|
|
|
8 |
A' |
1497 |
1447 |
1.33 |
|
|
|
9 |
A' |
1486 |
1436 |
0.05 |
|
|
|
10 |
A' |
1412 |
1365 |
4.66 |
|
|
|
11 |
A' |
1397 |
1351 |
4.16 |
|
|
|
12 |
A' |
1329 |
1285 |
6.59 |
|
|
|
13 |
A' |
1137 |
1099 |
3.14 |
|
|
|
14 |
A' |
1083 |
1047 |
12.61 |
|
|
|
15 |
A' |
1026 |
992 |
0.48 |
|
|
|
16 |
A' |
912 |
881 |
112.00 |
|
|
|
17 |
A' |
834 |
806 |
104.23 |
|
|
|
18 |
A' |
443 |
428 |
2.94 |
|
|
|
19 |
A' |
264 |
255 |
3.85 |
|
|
|
20 |
A" |
3552 |
3434 |
0.27 |
|
|
|
21 |
A" |
3080 |
2978 |
74.88 |
|
|
|
22 |
A" |
3051 |
2950 |
39.07 |
|
|
|
23 |
A" |
3021 |
2921 |
2.48 |
|
|
|
24 |
A" |
1501 |
1451 |
7.69 |
|
|
|
25 |
A" |
1391 |
1345 |
0.40 |
|
|
|
26 |
A" |
1325 |
1281 |
0.71 |
|
|
|
27 |
A" |
1242 |
1201 |
0.01 |
|
|
|
28 |
A" |
1038 |
1003 |
0.00 |
|
|
|
29 |
A" |
862 |
834 |
1.32 |
|
|
|
30 |
A" |
748 |
723 |
2.21 |
|
|
|
31 |
A" |
295 |
285 |
41.55 |
|
|
|
32 |
A" |
222 |
214 |
5.20 |
|
|
|
33 |
A" |
129 |
125 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26524.5 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 25643.8 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.299 |
|
|
|
2 |
C |
-0.236 |
|
|
|
3 |
C |
-0.101 |
|
|
|
4 |
N |
-0.445 |
|
|
|
5 |
H |
0.108 |
|
|
|
6 |
H |
0.103 |
|
|
|
7 |
H |
0.103 |
|
|
|
8 |
H |
0.094 |
|
|
|
9 |
H |
0.094 |
|
|
|
10 |
H |
0.109 |
|
|
|
11 |
H |
0.109 |
|
|
|
12 |
H |
0.181 |
|
|
|
13 |
H |
0.181 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.209 |
1.321 |
0.000 |
1.337 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.318 |
-1.811 |
0.000 |
y |
-1.811 |
-32.781 |
0.000 |
z |
0.000 |
0.000 |
-25.936 |
|
Traceless |
| x | y | z |
x |
3.041 |
-1.811 |
0.000 |
y |
-1.811 |
-6.654 |
0.000 |
z |
0.000 |
0.000 |
3.613 |
|
Polar |
3z2-r2 | 7.227 |
x2-y2 | 6.463 |
xy | -1.811 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.063 |
0.610 |
0.000 |
y |
0.610 |
6.623 |
0.000 |
z |
0.000 |
0.000 |
6.119 |
<r2> (average value of r
2) Å
2
<r2> |
113.649 |
(<r2>)1/2 |
10.661 |