Vibrational Frequencies calculated at B3LYP/SDD
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' |
3198 |
3075 |
13.59 |
|
|
|
2 |
A' |
3184 |
3061 |
11.86 |
|
|
|
3 |
A' |
3145 |
3024 |
16.18 |
|
|
|
4 |
A' |
3035 |
2918 |
16.79 |
|
|
|
5 |
A' |
2255 |
2168 |
31.57 |
|
|
|
6 |
A' |
1698 |
1633 |
21.42 |
|
|
|
7 |
A' |
1509 |
1451 |
25.14 |
|
|
|
8 |
A' |
1443 |
1387 |
12.45 |
|
|
|
9 |
A' |
1339 |
1287 |
2.13 |
|
|
|
10 |
A' |
1325 |
1274 |
0.01 |
|
|
|
11 |
A' |
1147 |
1103 |
0.56 |
|
|
|
12 |
A' |
1047 |
1007 |
9.71 |
|
|
|
13 |
A' |
919 |
883 |
9.43 |
|
|
|
14 |
A' |
560 |
538 |
0.34 |
|
|
|
15 |
A' |
396 |
380 |
0.87 |
|
|
|
16 |
A' |
178 |
172 |
2.71 |
|
|
|
17 |
A" |
3105 |
2985 |
20.51 |
|
|
|
18 |
A" |
1502 |
1444 |
16.86 |
|
|
|
19 |
A" |
1090 |
1047 |
0.01 |
|
|
|
20 |
A" |
1005 |
967 |
68.69 |
|
|
|
21 |
A" |
838 |
806 |
0.19 |
|
|
|
22 |
A" |
496 |
477 |
2.18 |
|
|
|
23 |
A" |
184 |
177 |
2.11 |
|
|
|
24 |
A" |
176 |
169 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17387.8 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 16714.9 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 B3LYP/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.215 |
|
|
|
2 |
H |
0.223 |
|
|
|
3 |
H |
0.223 |
|
|
|
4 |
C |
-0.667 |
|
|
|
5 |
H |
0.235 |
|
|
|
6 |
C |
-0.070 |
|
|
|
7 |
H |
0.244 |
|
|
|
8 |
C |
-0.210 |
|
|
|
9 |
N |
-0.020 |
|
|
|
10 |
C |
-0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.826 |
-0.734 |
0.000 |
4.882 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.806 |
0.990 |
0.000 |
y |
0.990 |
-26.969 |
0.000 |
z |
0.000 |
0.000 |
-31.047 |
|
Traceless |
| x | y | z |
x |
-9.798 |
0.990 |
0.000 |
y |
0.990 |
7.958 |
0.000 |
z |
0.000 |
0.000 |
1.840 |
|
Polar |
3z2-r2 | 3.680 |
x2-y2 | -11.837 |
xy | 0.990 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.910 |
-1.933 |
0.000 |
y |
-1.933 |
6.189 |
0.000 |
z |
0.000 |
0.000 |
3.794 |
<r2> (average value of r
2) Å
2
<r2> |
154.788 |
(<r2>)1/2 |
12.441 |