Vibrational Frequencies calculated at B3LYP/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 |
3206 |
3093 |
8.20 |
|
|
|
| 2 |
A1 |
3176 |
3064 |
0.67 |
|
|
|
| 3 |
A1 |
1609 |
1552 |
6.57 |
|
|
|
| 4 |
A1 |
1480 |
1428 |
1.06 |
|
|
|
| 5 |
A1 |
1199 |
1157 |
0.03 |
|
|
|
| 6 |
A1 |
1173 |
1132 |
0.00 |
|
|
|
| 7 |
A1 |
1094 |
1056 |
10.92 |
|
|
|
| 8 |
A1 |
1015 |
980 |
6.80 |
|
|
|
| 9 |
A1 |
679 |
655 |
3.71 |
|
|
|
| 10 |
A2 |
1026 |
990 |
0.00 |
|
|
|
| 11 |
A2 |
956 |
923 |
0.00 |
|
|
|
| 12 |
A2 |
785 |
757 |
0.00 |
|
|
|
| 13 |
A2 |
378 |
365 |
0.00 |
|
|
|
| 14 |
B1 |
989 |
954 |
0.03 |
|
|
|
| 15 |
B1 |
774 |
747 |
26.97 |
|
|
|
| 16 |
B1 |
378 |
364 |
8.43 |
|
|
|
| 17 |
B2 |
3191 |
3080 |
18.38 |
|
|
|
| 18 |
B2 |
3171 |
3060 |
11.36 |
|
|
|
| 19 |
B2 |
1604 |
1548 |
4.14 |
|
|
|
| 20 |
B2 |
1439 |
1388 |
17.22 |
|
|
|
| 21 |
B2 |
1316 |
1270 |
2.77 |
|
|
|
| 22 |
B2 |
1085 |
1047 |
1.94 |
|
|
|
| 23 |
B2 |
1057 |
1020 |
1.85 |
|
|
|
| 24 |
B2 |
630 |
608 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16703.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 16118.9 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/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.101 |
|
|
|
| 2 |
C |
-0.101 |
|
|
|
| 3 |
C |
0.040 |
|
|
|
| 4 |
C |
0.040 |
|
|
|
| 5 |
H |
0.120 |
|
|
|
| 6 |
H |
0.120 |
|
|
|
| 7 |
H |
0.123 |
|
|
|
| 8 |
H |
0.123 |
|
|
|
| 9 |
N |
-0.182 |
|
|
|
| 10 |
N |
-0.182 |
|
|
|
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 |
3.986 |
3.986 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
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> |
115.410 |
| (<r2>)1/2 |
10.743 |