Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
3285 |
3146 |
0.08 |
|
|
|
2 |
A' |
3216 |
3080 |
9.08 |
|
|
|
3 |
A' |
3101 |
2969 |
34.68 |
|
|
|
4 |
A' |
2368 |
2268 |
64.67 |
|
|
|
5 |
A' |
1545 |
1479 |
4.68 |
|
|
|
6 |
A' |
1428 |
1368 |
3.63 |
|
|
|
7 |
A' |
1209 |
1158 |
0.74 |
|
|
|
8 |
A' |
1136 |
1088 |
8.59 |
|
|
|
9 |
A' |
1104 |
1057 |
3.48 |
|
|
|
10 |
A' |
954 |
914 |
2.10 |
|
|
|
11 |
A' |
926 |
886 |
36.80 |
|
|
|
12 |
A' |
837 |
801 |
11.73 |
|
|
|
13 |
A' |
629 |
603 |
19.34 |
|
|
|
14 |
A' |
540 |
517 |
0.60 |
|
|
|
15 |
A' |
428 |
410 |
0.61 |
|
|
|
16 |
A' |
198 |
189 |
3.11 |
|
|
|
17 |
A" |
3218 |
3082 |
1.84 |
|
|
|
18 |
A" |
3106 |
2975 |
21.32 |
|
|
|
19 |
A" |
1479 |
1417 |
0.19 |
|
|
|
20 |
A" |
1315 |
1259 |
0.04 |
|
|
|
21 |
A" |
1149 |
1100 |
0.14 |
|
|
|
22 |
A" |
1083 |
1037 |
0.10 |
|
|
|
23 |
A" |
1029 |
985 |
0.72 |
|
|
|
24 |
A" |
943 |
903 |
0.04 |
|
|
|
25 |
A" |
870 |
833 |
0.02 |
|
|
|
26 |
A" |
559 |
535 |
0.07 |
|
|
|
27 |
A" |
190 |
182 |
5.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18922.0 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 18121.6 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.151 |
|
|
|
2 |
H |
0.133 |
|
|
|
3 |
C |
-0.306 |
|
|
|
4 |
H |
0.151 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
C |
-0.306 |
|
|
|
7 |
C |
0.104 |
|
|
|
8 |
H |
0.156 |
|
|
|
9 |
C |
-0.106 |
|
|
|
10 |
N |
-0.364 |
|
|
|
11 |
C |
0.254 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.178 |
4.014 |
0.000 |
4.018 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.045 |
-0.096 |
0.000 |
y |
-0.096 |
-45.074 |
0.000 |
z |
0.000 |
0.000 |
-31.590 |
|
Traceless |
| x | y | z |
x |
5.287 |
-0.096 |
0.000 |
y |
-0.096 |
-12.756 |
0.000 |
z |
0.000 |
0.000 |
7.469 |
|
Polar |
3z2-r2 | 14.938 |
x2-y2 | 12.029 |
xy | -0.096 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.052 |
0.347 |
0.000 |
y |
0.347 |
10.154 |
0.000 |
z |
0.000 |
0.000 |
7.150 |
<r2> (average value of r
2) Å
2
<r2> |
143.350 |
(<r2>)1/2 |
11.973 |