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 |
A1 |
3214 |
3090 |
6.53 |
|
|
|
2 |
A1 |
3188 |
3065 |
5.23 |
|
|
|
3 |
A1 |
3161 |
3039 |
8.05 |
|
|
|
4 |
A1 |
1638 |
1575 |
24.22 |
|
|
|
5 |
A1 |
1516 |
1457 |
4.21 |
|
|
|
6 |
A1 |
1247 |
1199 |
2.53 |
|
|
|
7 |
A1 |
1098 |
1055 |
3.64 |
|
|
|
8 |
A1 |
1052 |
1011 |
4.02 |
|
|
|
9 |
A1 |
1011 |
972 |
8.54 |
|
|
|
10 |
A1 |
606 |
583 |
4.67 |
|
|
|
11 |
A2 |
1005 |
967 |
0.00 |
|
|
|
12 |
A2 |
904 |
870 |
0.00 |
|
|
|
13 |
A2 |
381 |
367 |
0.00 |
|
|
|
14 |
B1 |
1018 |
979 |
0.00 |
|
|
|
15 |
B1 |
967 |
930 |
0.02 |
|
|
|
16 |
B1 |
774 |
744 |
5.12 |
|
|
|
17 |
B1 |
724 |
696 |
46.96 |
|
|
|
18 |
B1 |
417 |
401 |
3.23 |
|
|
|
19 |
B2 |
3205 |
3082 |
23.44 |
|
|
|
20 |
B2 |
3158 |
3036 |
29.78 |
|
|
|
21 |
B2 |
1635 |
1571 |
9.49 |
|
|
|
22 |
B2 |
1473 |
1416 |
27.17 |
|
|
|
23 |
B2 |
1377 |
1324 |
0.00 |
|
|
|
24 |
B2 |
1320 |
1269 |
0.00 |
|
|
|
25 |
B2 |
1169 |
1124 |
1.74 |
|
|
|
26 |
B2 |
1082 |
1041 |
0.09 |
|
|
|
27 |
B2 |
663 |
637 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19501.6 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 18748.8 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 |
N |
-0.282 |
|
|
|
2 |
C |
-0.100 |
|
|
|
3 |
C |
0.009 |
|
|
|
4 |
C |
0.009 |
|
|
|
5 |
C |
-0.153 |
|
|
|
6 |
C |
-0.153 |
|
|
|
7 |
H |
0.136 |
|
|
|
8 |
H |
0.135 |
|
|
|
9 |
H |
0.135 |
|
|
|
10 |
H |
0.132 |
|
|
|
11 |
H |
0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.121 |
2.121 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.601 |
0.000 |
0.000 |
y |
0.000 |
-28.789 |
0.000 |
z |
0.000 |
0.000 |
-35.239 |
|
Traceless |
| x | y | z |
x |
-4.587 |
0.000 |
0.000 |
y |
0.000 |
7.131 |
0.000 |
z |
0.000 |
0.000 |
-2.544 |
|
Polar |
3z2-r2 | -5.088 |
x2-y2 | -7.812 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.813 |
0.000 |
0.000 |
y |
0.000 |
10.335 |
0.000 |
z |
0.000 |
0.000 |
9.457 |
<r2> (average value of r
2) Å
2
<r2> |
120.640 |
(<r2>)1/2 |
10.984 |