Vibrational Frequencies calculated at wB97X-D/cc-pVTZ
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 |
3227 |
3085 |
5.71 |
|
|
|
2 |
A1 |
3199 |
3059 |
0.24 |
|
|
|
3 |
A1 |
1644 |
1572 |
5.18 |
|
|
|
4 |
A1 |
1503 |
1437 |
1.76 |
|
|
|
5 |
A1 |
1192 |
1139 |
0.03 |
|
|
|
6 |
A1 |
1185 |
1133 |
0.07 |
|
|
|
7 |
A1 |
1109 |
1061 |
13.48 |
|
|
|
8 |
A1 |
1031 |
985 |
7.85 |
|
|
|
9 |
A1 |
687 |
656 |
3.42 |
|
|
|
10 |
A2 |
1045 |
999 |
0.00 |
|
|
|
11 |
A2 |
950 |
908 |
0.00 |
|
|
|
12 |
A2 |
791 |
756 |
0.00 |
|
|
|
13 |
A2 |
383 |
366 |
0.00 |
|
|
|
14 |
B1 |
996 |
952 |
0.03 |
|
|
|
15 |
B1 |
771 |
737 |
42.70 |
|
|
|
16 |
B1 |
378 |
361 |
9.60 |
|
|
|
17 |
B2 |
3213 |
3072 |
16.60 |
|
|
|
18 |
B2 |
3195 |
3054 |
7.34 |
|
|
|
19 |
B2 |
1645 |
1572 |
3.11 |
|
|
|
20 |
B2 |
1458 |
1393 |
20.75 |
|
|
|
21 |
B2 |
1331 |
1273 |
2.81 |
|
|
|
22 |
B2 |
1099 |
1051 |
0.95 |
|
|
|
23 |
B2 |
1068 |
1021 |
1.51 |
|
|
|
24 |
B2 |
638 |
610 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16868.3 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 16126.1 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.102 |
|
|
|
2 |
C |
-0.102 |
|
|
|
3 |
C |
-0.064 |
|
|
|
4 |
C |
-0.064 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
H |
0.133 |
|
|
|
7 |
H |
0.132 |
|
|
|
8 |
H |
0.132 |
|
|
|
9 |
N |
-0.099 |
|
|
|
10 |
N |
-0.099 |
|
|
|
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 |
4.159 |
4.159 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.773 |
0.000 |
0.000 |
y |
0.000 |
-29.267 |
0.000 |
z |
0.000 |
0.000 |
-37.471 |
|
Traceless |
| x | y | z |
x |
-2.404 |
0.000 |
0.000 |
y |
0.000 |
7.355 |
0.000 |
z |
0.000 |
0.000 |
-4.951 |
|
Polar |
3z2-r2 | -9.902 |
x2-y2 | -6.506 |
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 |
4.480 |
0.000 |
0.000 |
y |
0.000 |
9.889 |
0.000 |
z |
0.000 |
0.000 |
9.110 |
<r2> (average value of r
2) Å
2
<r2> |
114.639 |
(<r2>)1/2 |
10.707 |