Vibrational Frequencies calculated at B1B95/6-311G*
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' |
3160 |
3029 |
21.32 |
77.68 |
0.71 |
0.83 |
2 |
A' |
3082 |
2955 |
14.65 |
39.94 |
0.22 |
0.36 |
3 |
A' |
3080 |
2953 |
13.67 |
194.46 |
0.01 |
0.02 |
4 |
A' |
2393 |
2294 |
9.22 |
65.41 |
0.26 |
0.41 |
5 |
A' |
1524 |
1461 |
7.71 |
7.35 |
0.74 |
0.85 |
6 |
A' |
1488 |
1426 |
6.41 |
13.19 |
0.73 |
0.84 |
7 |
A' |
1428 |
1369 |
2.67 |
2.16 |
0.32 |
0.49 |
8 |
A' |
1360 |
1304 |
2.76 |
3.89 |
0.57 |
0.73 |
9 |
A' |
1104 |
1058 |
4.55 |
3.43 |
0.16 |
0.28 |
10 |
A' |
1040 |
997 |
0.84 |
4.75 |
0.49 |
0.66 |
11 |
A' |
857 |
821 |
0.12 |
4.71 |
0.14 |
0.25 |
12 |
A' |
557 |
534 |
0.98 |
2.03 |
0.35 |
0.52 |
13 |
A' |
215 |
206 |
3.98 |
2.85 |
0.73 |
0.84 |
14 |
A" |
3166 |
3035 |
21.22 |
28.98 |
0.75 |
0.86 |
15 |
A" |
3119 |
2990 |
1.45 |
98.07 |
0.75 |
0.86 |
16 |
A" |
1517 |
1454 |
9.61 |
12.50 |
0.75 |
0.86 |
17 |
A" |
1304 |
1250 |
0.05 |
5.61 |
0.75 |
0.86 |
18 |
A" |
1122 |
1076 |
0.32 |
0.05 |
0.75 |
0.86 |
19 |
A" |
791 |
758 |
4.33 |
0.40 |
0.75 |
0.86 |
20 |
A" |
402 |
385 |
0.19 |
3.05 |
0.75 |
0.86 |
21 |
A" |
226 |
217 |
0.83 |
0.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16466.8 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 15785.0 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.648 |
|
|
|
2 |
C |
-0.490 |
|
|
|
3 |
C |
0.146 |
|
|
|
4 |
N |
-0.264 |
|
|
|
5 |
H |
0.235 |
|
|
|
6 |
H |
0.243 |
|
|
|
7 |
H |
0.243 |
|
|
|
8 |
H |
0.268 |
|
|
|
9 |
H |
0.268 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.236 |
3.269 |
0.000 |
3.960 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.113 |
-3.675 |
0.000 |
y |
-3.675 |
-27.419 |
0.000 |
z |
0.000 |
0.000 |
-23.752 |
|
Traceless |
| x | y | z |
x |
-1.527 |
-3.675 |
0.000 |
y |
-3.675 |
-1.987 |
0.000 |
z |
0.000 |
0.000 |
3.514 |
|
Polar |
3z2-r2 | 7.028 |
x2-y2 | 0.306 |
xy | -3.675 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.546 |
1.175 |
0.000 |
y |
1.175 |
5.977 |
0.000 |
z |
0.000 |
0.000 |
4.191 |
<r2> (average value of r
2) Å
2
<r2> |
87.435 |
(<r2>)1/2 |
9.351 |