Vibrational Frequencies calculated at B1B95/STO-3G
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' |
3515 |
3103 |
0.21 |
|
|
|
2 |
A' |
3476 |
3069 |
8.46 |
|
|
|
3 |
A' |
3461 |
3056 |
20.19 |
|
|
|
4 |
A' |
3344 |
2953 |
1.68 |
|
|
|
5 |
A' |
3341 |
2950 |
0.52 |
|
|
|
6 |
A' |
2390 |
2110 |
7.53 |
|
|
|
7 |
A' |
1841 |
1626 |
21.47 |
|
|
|
8 |
A' |
1683 |
1487 |
3.44 |
|
|
|
9 |
A' |
1645 |
1453 |
4.19 |
|
|
|
10 |
A' |
1574 |
1390 |
2.02 |
|
|
|
11 |
A' |
1501 |
1325 |
15.11 |
|
|
|
12 |
A' |
1412 |
1247 |
0.15 |
|
|
|
13 |
A' |
1380 |
1219 |
2.04 |
|
|
|
14 |
A' |
1201 |
1060 |
2.22 |
|
|
|
15 |
A' |
1132 |
999 |
0.23 |
|
|
|
16 |
A' |
1034 |
913 |
1.45 |
|
|
|
17 |
A' |
967 |
854 |
2.08 |
|
|
|
18 |
A' |
593 |
524 |
0.70 |
|
|
|
19 |
A' |
517 |
457 |
0.24 |
|
|
|
20 |
A' |
268 |
237 |
0.97 |
|
|
|
21 |
A' |
152 |
134 |
2.21 |
|
|
|
22 |
A" |
3515 |
3103 |
0.52 |
|
|
|
23 |
A" |
3434 |
3033 |
0.00 |
|
|
|
24 |
A" |
1675 |
1479 |
4.74 |
|
|
|
25 |
A" |
1387 |
1225 |
0.03 |
|
|
|
26 |
A" |
1195 |
1055 |
0.24 |
|
|
|
27 |
A" |
1066 |
941 |
18.04 |
|
|
|
28 |
A" |
897 |
792 |
7.70 |
|
|
|
29 |
A" |
791 |
698 |
1.48 |
|
|
|
30 |
A" |
481 |
425 |
3.89 |
|
|
|
31 |
A" |
230 |
203 |
0.06 |
|
|
|
32 |
A" |
146 |
129 |
0.00 |
|
|
|
33 |
A" |
113 |
100 |
2.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25677.7 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 22673.4 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.183 |
|
|
|
2 |
C |
0.060 |
|
|
|
3 |
H |
0.107 |
|
|
|
4 |
C |
-0.096 |
|
|
|
5 |
H |
0.096 |
|
|
|
6 |
C |
-0.045 |
|
|
|
7 |
H |
0.091 |
|
|
|
8 |
H |
0.091 |
|
|
|
9 |
C |
-0.141 |
|
|
|
10 |
H |
0.084 |
|
|
|
11 |
H |
0.081 |
|
|
|
12 |
H |
0.081 |
|
|
|
13 |
C |
-0.227 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.629 |
-3.378 |
0.000 |
3.750 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.067 |
5.601 |
0.000 |
y |
5.601 |
-41.080 |
0.000 |
z |
0.000 |
0.000 |
-34.027 |
|
Traceless |
| x | y | z |
x |
2.487 |
5.601 |
0.000 |
y |
5.601 |
-6.533 |
0.000 |
z |
0.000 |
0.000 |
4.047 |
|
Polar |
3z2-r2 | 8.093 |
x2-y2 | 6.013 |
xy | 5.601 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.297 |
-1.187 |
0.000 |
y |
-1.187 |
7.780 |
0.000 |
z |
0.000 |
0.000 |
2.306 |
<r2> (average value of r
2) Å
2
<r2> |
228.913 |
(<r2>)1/2 |
15.130 |