Vibrational Frequencies calculated at B3PW91/3-21G
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' |
3187 |
3064 |
8.58 |
|
|
|
2 |
A' |
3176 |
3053 |
1.27 |
|
|
|
3 |
A' |
3139 |
3017 |
7.47 |
|
|
|
4 |
A' |
3047 |
2928 |
7.73 |
|
|
|
5 |
A' |
2335 |
2244 |
13.40 |
|
|
|
6 |
A' |
1710 |
1644 |
16.41 |
|
|
|
7 |
A' |
1541 |
1481 |
21.28 |
|
|
|
8 |
A' |
1458 |
1402 |
10.39 |
|
|
|
9 |
A' |
1367 |
1314 |
0.95 |
|
|
|
10 |
A' |
1354 |
1301 |
0.04 |
|
|
|
11 |
A' |
1151 |
1106 |
1.94 |
|
|
|
12 |
A' |
1047 |
1007 |
6.60 |
|
|
|
13 |
A' |
932 |
896 |
9.64 |
|
|
|
14 |
A' |
599 |
576 |
0.03 |
|
|
|
15 |
A' |
418 |
402 |
1.23 |
|
|
|
16 |
A' |
193 |
186 |
2.42 |
|
|
|
17 |
A" |
3099 |
2979 |
7.97 |
|
|
|
18 |
A" |
1535 |
1476 |
13.51 |
|
|
|
19 |
A" |
1105 |
1062 |
1.74 |
|
|
|
20 |
A" |
1006 |
967 |
60.83 |
|
|
|
21 |
A" |
856 |
822 |
1.08 |
|
|
|
22 |
A" |
564 |
542 |
3.10 |
|
|
|
23 |
A" |
190 |
183 |
1.62 |
|
|
|
24 |
A" |
179 |
172 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17594.1 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 16911.5 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.231 |
|
|
|
2 |
H |
0.244 |
|
|
|
3 |
H |
0.244 |
|
|
|
4 |
C |
-0.672 |
|
|
|
5 |
H |
0.243 |
|
|
|
6 |
C |
-0.148 |
|
|
|
7 |
H |
0.260 |
|
|
|
8 |
C |
-0.206 |
|
|
|
9 |
N |
-0.496 |
|
|
|
10 |
C |
0.300 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.358 |
-0.675 |
0.000 |
4.410 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.286 |
0.882 |
0.000 |
y |
0.882 |
-26.859 |
0.000 |
z |
0.000 |
0.000 |
-30.903 |
|
Traceless |
| x | y | z |
x |
-8.405 |
0.882 |
0.000 |
y |
0.882 |
7.236 |
0.000 |
z |
0.000 |
0.000 |
1.169 |
|
Polar |
3z2-r2 | 2.338 |
x2-y2 | -10.427 |
xy | 0.882 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
151.470 |
(<r2>)1/2 |
12.307 |