Vibrational Frequencies calculated at B1B95/6-31G**
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' |
3183 |
3039 |
15.69 |
74.40 |
0.72 |
0.84 |
2 |
A' |
3099 |
2959 |
18.27 |
64.58 |
0.02 |
0.04 |
3 |
A' |
3094 |
2954 |
4.39 |
147.86 |
0.06 |
0.11 |
4 |
A' |
2405 |
2296 |
9.05 |
58.15 |
0.29 |
0.45 |
5 |
A' |
1533 |
1464 |
6.07 |
10.90 |
0.74 |
0.85 |
6 |
A' |
1499 |
1431 |
5.06 |
18.12 |
0.71 |
0.83 |
7 |
A' |
1440 |
1375 |
1.61 |
2.86 |
0.66 |
0.80 |
8 |
A' |
1367 |
1305 |
3.11 |
5.76 |
0.61 |
0.76 |
9 |
A' |
1107 |
1057 |
4.94 |
3.59 |
0.16 |
0.28 |
10 |
A' |
1044 |
997 |
0.65 |
4.81 |
0.53 |
0.69 |
11 |
A' |
860 |
821 |
0.09 |
4.82 |
0.18 |
0.31 |
12 |
A' |
553 |
528 |
1.06 |
1.92 |
0.42 |
0.60 |
13 |
A' |
213 |
203 |
4.13 |
2.85 |
0.73 |
0.84 |
14 |
A" |
3189 |
3045 |
14.71 |
31.37 |
0.75 |
0.86 |
15 |
A" |
3137 |
2995 |
1.39 |
92.37 |
0.75 |
0.86 |
16 |
A" |
1526 |
1457 |
7.80 |
19.24 |
0.75 |
0.86 |
17 |
A" |
1302 |
1243 |
0.04 |
8.31 |
0.75 |
0.86 |
18 |
A" |
1125 |
1074 |
0.25 |
0.14 |
0.75 |
0.86 |
19 |
A" |
796 |
760 |
4.88 |
0.37 |
0.75 |
0.86 |
20 |
A" |
401 |
383 |
0.32 |
3.43 |
0.75 |
0.86 |
21 |
A" |
227 |
217 |
1.00 |
0.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16548.9 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15800.9 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.494 |
|
|
|
2 |
C |
-0.387 |
|
|
|
3 |
C |
0.339 |
|
|
|
4 |
N |
-0.458 |
|
|
|
5 |
H |
0.181 |
|
|
|
6 |
H |
0.191 |
|
|
|
7 |
H |
0.191 |
|
|
|
8 |
H |
0.218 |
|
|
|
9 |
H |
0.218 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.224 |
3.234 |
0.000 |
3.925 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.633 |
-3.667 |
0.000 |
y |
-3.667 |
-27.086 |
0.000 |
z |
0.000 |
0.000 |
-23.433 |
|
Traceless |
| x | y | z |
x |
-1.373 |
-3.667 |
0.000 |
y |
-3.667 |
-2.053 |
0.000 |
z |
0.000 |
0.000 |
3.426 |
|
Polar |
3z2-r2 | 6.852 |
x2-y2 | 0.453 |
xy | -3.667 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.188 |
1.217 |
0.000 |
y |
1.217 |
5.748 |
0.000 |
z |
0.000 |
0.000 |
3.948 |
<r2> (average value of r
2) Å
2
<r2> |
87.621 |
(<r2>)1/2 |
9.361 |