Vibrational Frequencies calculated at B3LYP/cc-pVDZ
| 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 |
3109 |
7.54 |
|
|
|
| 2 |
A1 |
3176 |
3081 |
0.93 |
|
|
|
| 3 |
A1 |
1615 |
1567 |
5.56 |
|
|
|
| 4 |
A1 |
1475 |
1431 |
1.17 |
|
|
|
| 5 |
A1 |
1199 |
1163 |
0.03 |
|
|
|
| 6 |
A1 |
1160 |
1125 |
0.04 |
|
|
|
| 7 |
A1 |
1094 |
1061 |
12.51 |
|
|
|
| 8 |
A1 |
1018 |
987 |
7.46 |
|
|
|
| 9 |
A1 |
677 |
657 |
3.05 |
|
|
|
| 10 |
A2 |
1023 |
992 |
0.00 |
|
|
|
| 11 |
A2 |
942 |
914 |
0.00 |
|
|
|
| 12 |
A2 |
774 |
751 |
0.00 |
|
|
|
| 13 |
A2 |
376 |
365 |
0.00 |
|
|
|
| 14 |
B1 |
981 |
951 |
0.01 |
|
|
|
| 15 |
B1 |
762 |
739 |
29.17 |
|
|
|
| 16 |
B1 |
376 |
365 |
8.15 |
|
|
|
| 17 |
B2 |
3191 |
3095 |
18.97 |
|
|
|
| 18 |
B2 |
3172 |
3076 |
9.54 |
|
|
|
| 19 |
B2 |
1614 |
1565 |
3.65 |
|
|
|
| 20 |
B2 |
1429 |
1387 |
17.52 |
|
|
|
| 21 |
B2 |
1302 |
1263 |
2.45 |
|
|
|
| 22 |
B2 |
1080 |
1048 |
0.75 |
|
|
|
| 23 |
B2 |
1052 |
1021 |
1.91 |
|
|
|
| 24 |
B2 |
629 |
610 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16661.5 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 16161.7 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/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.027 |
|
|
|
| 2 |
C |
0.027 |
|
|
|
| 3 |
C |
0.100 |
|
|
|
| 4 |
C |
0.100 |
|
|
|
| 5 |
H |
-0.008 |
|
|
|
| 6 |
H |
-0.008 |
|
|
|
| 7 |
H |
0.007 |
|
|
|
| 8 |
H |
0.007 |
|
|
|
| 9 |
N |
-0.126 |
|
|
|
| 10 |
N |
-0.126 |
|
|
|
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 |
3.890 |
3.890 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-35.540 |
0.000 |
0.000 |
| y |
0.000 |
-29.738 |
0.000 |
| z |
0.000 |
0.000 |
-37.384 |
|
| Traceless |
| | x | y | z |
| x |
-1.979 |
0.000 |
0.000 |
| y |
0.000 |
6.724 |
0.000 |
| z |
0.000 |
0.000 |
-4.745 |
|
| Polar |
| 3z2-r2 | -9.490 |
| x2-y2 | -5.802 |
| 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 |
3.355 |
0.000 |
0.000 |
| y |
0.000 |
9.667 |
0.000 |
| z |
0.000 |
0.000 |
8.610 |
<r2> (average value of r
2) Å
2
| <r2> |
116.335 |
| (<r2>)1/2 |
10.786 |