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 |
3310 |
3175 |
1.01 |
|
|
|
2 |
A |
3297 |
3163 |
3.26 |
|
|
|
3 |
A |
3284 |
3150 |
2.08 |
|
|
|
4 |
A |
3274 |
3141 |
1.58 |
|
|
|
5 |
A |
3153 |
3025 |
9.08 |
|
|
|
6 |
A |
3126 |
2999 |
19.48 |
|
|
|
7 |
A |
3056 |
2932 |
44.21 |
|
|
|
8 |
A |
1572 |
1508 |
11.49 |
|
|
|
9 |
A |
1552 |
1489 |
9.41 |
|
|
|
10 |
A |
1546 |
1483 |
0.08 |
|
|
|
11 |
A |
1533 |
1471 |
26.06 |
|
|
|
12 |
A |
1464 |
1405 |
12.06 |
|
|
|
13 |
A |
1416 |
1358 |
6.76 |
|
|
|
14 |
A |
1385 |
1329 |
0.17 |
|
|
|
15 |
A |
1319 |
1265 |
48.91 |
|
|
|
16 |
A |
1316 |
1263 |
0.05 |
|
|
|
17 |
A |
1157 |
1110 |
6.74 |
|
|
|
18 |
A |
1123 |
1077 |
22.35 |
|
|
|
19 |
A |
1121 |
1076 |
14.34 |
|
|
|
20 |
A |
1084 |
1040 |
4.35 |
|
|
|
21 |
A |
1065 |
1022 |
4.23 |
|
|
|
22 |
A |
1002 |
961 |
12.75 |
|
|
|
23 |
A |
918 |
881 |
0.15 |
|
|
|
24 |
A |
911 |
874 |
0.01 |
|
|
|
25 |
A |
860 |
825 |
0.02 |
|
|
|
26 |
A |
748 |
718 |
118.30 |
|
|
|
27 |
A |
716 |
687 |
0.05 |
|
|
|
28 |
A |
673 |
646 |
5.42 |
|
|
|
29 |
A |
641 |
615 |
0.01 |
|
|
|
30 |
A |
638 |
612 |
20.08 |
|
|
|
31 |
A |
356 |
341 |
0.99 |
|
|
|
32 |
A |
202 |
193 |
5.85 |
|
|
|
33 |
A |
58 |
56 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24437.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 23445.0 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.427 |
|
|
|
2 |
H |
0.236 |
|
|
|
3 |
H |
0.236 |
|
|
|
4 |
H |
0.238 |
|
|
|
5 |
C |
-0.287 |
|
|
|
6 |
H |
0.198 |
|
|
|
7 |
C |
-0.287 |
|
|
|
8 |
H |
0.198 |
|
|
|
9 |
C |
0.061 |
|
|
|
10 |
H |
0.222 |
|
|
|
11 |
C |
0.061 |
|
|
|
12 |
H |
0.222 |
|
|
|
13 |
N |
-0.670 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.318 |
0.000 |
0.004 |
2.318 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.490 |
0.000 |
-0.090 |
y |
0.000 |
-32.266 |
-0.000 |
z |
-0.090 |
-0.000 |
-40.112 |
|
Traceless |
| x | y | z |
x |
5.700 |
0.000 |
-0.090 |
y |
0.000 |
3.035 |
-0.000 |
z |
-0.090 |
-0.000 |
-8.735 |
|
Polar |
3z2-r2 | -17.469 |
x2-y2 | 1.776 |
xy | 0.000 |
xz | -0.090 |
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> |
144.228 |
(<r2>)1/2 |
12.009 |