Vibrational Frequencies calculated at B3PW91/6-31G(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' |
3264 |
3138 |
2.94 |
|
|
|
2 |
A' |
3188 |
3065 |
0.54 |
|
|
|
3 |
A' |
3164 |
3042 |
3.03 |
|
|
|
4 |
A' |
2361 |
2270 |
31.71 |
|
|
|
5 |
A' |
1498 |
1440 |
0.73 |
|
|
|
6 |
A' |
1381 |
1327 |
0.32 |
|
|
|
7 |
A' |
1226 |
1179 |
1.19 |
|
|
|
8 |
A' |
1136 |
1092 |
0.54 |
|
|
|
9 |
A' |
1067 |
1026 |
4.67 |
|
|
|
10 |
A' |
980 |
942 |
22.52 |
|
|
|
11 |
A' |
813 |
782 |
1.92 |
|
|
|
12 |
A' |
761 |
731 |
2.81 |
|
|
|
13 |
A' |
536 |
516 |
0.36 |
|
|
|
14 |
A' |
215 |
206 |
4.21 |
|
|
|
15 |
A" |
3250 |
3124 |
0.18 |
|
|
|
16 |
A" |
3160 |
3038 |
8.60 |
|
|
|
17 |
A" |
1462 |
1406 |
3.31 |
|
|
|
18 |
A" |
1198 |
1151 |
0.47 |
|
|
|
19 |
A" |
1111 |
1068 |
1.39 |
|
|
|
20 |
A" |
1084 |
1042 |
6.20 |
|
|
|
21 |
A" |
917 |
882 |
0.53 |
|
|
|
22 |
A" |
831 |
799 |
7.75 |
|
|
|
23 |
A" |
561 |
539 |
0.91 |
|
|
|
24 |
A" |
218 |
210 |
2.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17690.6 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 17007.8 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.160 |
|
|
|
2 |
H |
0.160 |
|
|
|
3 |
H |
0.173 |
|
|
|
4 |
H |
0.173 |
|
|
|
5 |
H |
0.167 |
|
|
|
6 |
C |
-0.191 |
|
|
|
7 |
N |
-0.357 |
|
|
|
8 |
C |
0.308 |
|
|
|
9 |
C |
-0.296 |
|
|
|
10 |
C |
-0.296 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.581 |
2.250 |
0.000 |
4.229 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.476 |
3.521 |
0.000 |
y |
3.521 |
-28.766 |
0.000 |
z |
0.000 |
0.000 |
-28.566 |
|
Traceless |
| x | y | z |
x |
-6.810 |
3.521 |
0.000 |
y |
3.521 |
3.255 |
0.000 |
z |
0.000 |
0.000 |
3.555 |
|
Polar |
3z2-r2 | 7.109 |
x2-y2 | -6.710 |
xy | 3.521 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.915 |
-1.340 |
0.000 |
y |
-1.340 |
5.998 |
0.000 |
z |
0.000 |
0.000 |
5.459 |
<r2> (average value of r
2) Å
2
<r2> |
113.589 |
(<r2>)1/2 |
10.658 |