Vibrational Frequencies calculated at SVWN/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' |
3074 |
3044 |
9.56 |
82.99 |
0.70 |
0.83 |
2 |
A' |
2990 |
2961 |
14.73 |
88.82 |
0.01 |
0.02 |
3 |
A' |
2975 |
2946 |
3.02 |
163.79 |
0.05 |
0.09 |
4 |
A' |
2326 |
2304 |
11.13 |
76.04 |
0.26 |
0.42 |
5 |
A' |
1453 |
1439 |
12.28 |
7.96 |
0.75 |
0.85 |
6 |
A' |
1412 |
1398 |
10.79 |
14.14 |
0.70 |
0.82 |
7 |
A' |
1361 |
1348 |
8.00 |
2.69 |
0.43 |
0.60 |
8 |
A' |
1304 |
1292 |
3.05 |
4.41 |
0.64 |
0.78 |
9 |
A' |
1072 |
1062 |
4.72 |
4.33 |
0.21 |
0.34 |
10 |
A' |
1033 |
1024 |
1.81 |
2.32 |
0.72 |
0.84 |
11 |
A' |
857 |
848 |
0.53 |
3.81 |
0.14 |
0.25 |
12 |
A' |
551 |
546 |
1.27 |
1.93 |
0.36 |
0.53 |
13 |
A' |
208 |
206 |
3.54 |
2.68 |
0.73 |
0.85 |
14 |
A" |
3074 |
3045 |
8.62 |
37.61 |
0.75 |
0.86 |
15 |
A" |
3011 |
2982 |
0.28 |
97.72 |
0.75 |
0.86 |
16 |
A" |
1444 |
1430 |
14.02 |
12.99 |
0.75 |
0.86 |
17 |
A" |
1248 |
1236 |
0.44 |
5.33 |
0.75 |
0.86 |
18 |
A" |
1072 |
1062 |
0.38 |
0.17 |
0.75 |
0.86 |
19 |
A" |
764 |
757 |
7.23 |
0.46 |
0.75 |
0.86 |
20 |
A" |
398 |
394 |
0.02 |
2.61 |
0.75 |
0.86 |
21 |
A" |
222 |
220 |
0.74 |
0.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15924.1 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 15771.2 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 SVWN/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.721 |
|
|
|
2 |
C |
-0.551 |
|
|
|
3 |
C |
0.115 |
|
|
|
4 |
N |
-0.219 |
|
|
|
5 |
H |
0.258 |
|
|
|
6 |
H |
0.267 |
|
|
|
7 |
H |
0.267 |
|
|
|
8 |
H |
0.291 |
|
|
|
9 |
H |
0.291 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.239 |
3.299 |
0.000 |
3.987 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.276 |
-3.665 |
0.000 |
y |
-3.665 |
-27.571 |
0.000 |
z |
0.000 |
0.000 |
-23.965 |
|
Traceless |
| x | y | z |
x |
-1.508 |
-3.665 |
0.000 |
y |
-3.665 |
-1.951 |
0.000 |
z |
0.000 |
0.000 |
3.458 |
|
Polar |
3z2-r2 | 6.917 |
x2-y2 | 0.295 |
xy | -3.665 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.766 |
1.225 |
0.000 |
y |
1.225 |
6.236 |
0.000 |
z |
0.000 |
0.000 |
4.343 |
<r2> (average value of r
2) Å
2
<r2> |
87.111 |
(<r2>)1/2 |
9.333 |