Vibrational Frequencies calculated at wB97X-D/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 |
3246 |
3092 |
5.91 |
|
|
|
2 |
A1 |
3226 |
3073 |
0.45 |
|
|
|
3 |
A1 |
1651 |
1573 |
4.04 |
|
|
|
4 |
A1 |
1506 |
1435 |
1.35 |
|
|
|
5 |
A1 |
1215 |
1157 |
0.21 |
|
|
|
6 |
A1 |
1187 |
1131 |
0.12 |
|
|
|
7 |
A1 |
1114 |
1061 |
14.85 |
|
|
|
8 |
A1 |
1036 |
987 |
7.37 |
|
|
|
9 |
A1 |
687 |
655 |
2.35 |
|
|
|
10 |
A2 |
1034 |
985 |
0.00 |
|
|
|
11 |
A2 |
946 |
901 |
0.00 |
|
|
|
12 |
A2 |
774 |
737 |
0.00 |
|
|
|
13 |
A2 |
379 |
361 |
0.00 |
|
|
|
14 |
B1 |
990 |
943 |
0.03 |
|
|
|
15 |
B1 |
770 |
734 |
49.67 |
|
|
|
16 |
B1 |
380 |
362 |
10.15 |
|
|
|
17 |
B2 |
3235 |
3081 |
20.10 |
|
|
|
18 |
B2 |
3219 |
3066 |
2.24 |
|
|
|
19 |
B2 |
1651 |
1573 |
2.99 |
|
|
|
20 |
B2 |
1457 |
1388 |
19.69 |
|
|
|
21 |
B2 |
1332 |
1269 |
2.12 |
|
|
|
22 |
B2 |
1100 |
1047 |
0.40 |
|
|
|
23 |
B2 |
1063 |
1012 |
0.86 |
|
|
|
24 |
B2 |
636 |
606 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16914.7 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 16113.0 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.056 |
|
|
|
2 |
C |
0.056 |
|
|
|
3 |
C |
-0.310 |
|
|
|
4 |
C |
-0.310 |
|
|
|
5 |
H |
0.178 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.172 |
|
|
|
8 |
H |
0.172 |
|
|
|
9 |
N |
-0.095 |
|
|
|
10 |
N |
-0.095 |
|
|
|
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 |
4.480 |
4.480 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.335 |
0.000 |
0.000 |
y |
0.000 |
-29.390 |
0.000 |
z |
0.000 |
0.000 |
-38.255 |
|
Traceless |
| x | y | z |
x |
-2.513 |
0.000 |
0.000 |
y |
0.000 |
7.905 |
0.000 |
z |
0.000 |
0.000 |
-5.393 |
|
Polar |
3z2-r2 | -10.785 |
x2-y2 | -6.945 |
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 |
4.952 |
0.000 |
0.000 |
y |
0.000 |
10.001 |
0.000 |
z |
0.000 |
0.000 |
9.529 |
<r2> (average value of r
2) Å
2
<r2> |
115.816 |
(<r2>)1/2 |
10.762 |