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 |
A' |
3659 |
3486 |
68.93 |
|
|
|
2 |
A' |
3277 |
3122 |
4.03 |
|
|
|
3 |
A' |
3255 |
3101 |
3.05 |
|
|
|
4 |
A' |
3254 |
3100 |
0.26 |
|
|
|
5 |
A' |
3223 |
3071 |
10.08 |
|
|
|
6 |
A' |
1801 |
1715 |
740.09 |
|
|
|
7 |
A' |
1704 |
1624 |
50.83 |
|
|
|
8 |
A' |
1623 |
1546 |
68.67 |
|
|
|
9 |
A' |
1515 |
1443 |
2.27 |
|
|
|
10 |
A' |
1471 |
1402 |
5.13 |
|
|
|
11 |
A' |
1400 |
1334 |
2.57 |
|
|
|
12 |
A' |
1277 |
1217 |
18.85 |
|
|
|
13 |
A' |
1245 |
1186 |
13.35 |
|
|
|
14 |
A' |
1182 |
1126 |
16.52 |
|
|
|
15 |
A' |
1124 |
1071 |
18.28 |
|
|
|
16 |
A' |
1033 |
984 |
4.89 |
|
|
|
17 |
A' |
1005 |
957 |
13.94 |
|
|
|
18 |
A' |
840 |
800 |
8.43 |
|
|
|
19 |
A' |
621 |
592 |
0.33 |
|
|
|
20 |
A' |
553 |
527 |
7.41 |
|
|
|
21 |
A' |
461 |
440 |
6.93 |
|
|
|
22 |
A" |
1020 |
972 |
0.05 |
|
|
|
23 |
A" |
956 |
910 |
0.01 |
|
|
|
24 |
A" |
861 |
820 |
19.47 |
|
|
|
25 |
A" |
774 |
737 |
81.11 |
|
|
|
26 |
A" |
738 |
703 |
4.59 |
|
|
|
27 |
A" |
702 |
669 |
50.91 |
|
|
|
28 |
A" |
493 |
470 |
45.05 |
|
|
|
29 |
A" |
389 |
371 |
2.02 |
|
|
|
30 |
A" |
174 |
166 |
2.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20815.3 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 19828.7 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.359 |
|
|
|
2 |
C |
0.156 |
|
|
|
3 |
C |
0.201 |
|
|
|
4 |
C |
-0.231 |
|
|
|
5 |
C |
-0.047 |
|
|
|
6 |
C |
-0.182 |
|
|
|
7 |
O |
-0.564 |
|
|
|
8 |
H |
0.180 |
|
|
|
9 |
H |
0.168 |
|
|
|
10 |
H |
0.169 |
|
|
|
11 |
H |
0.175 |
|
|
|
12 |
H |
0.335 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.219 |
-4.456 |
0.000 |
4.619 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.903 |
0.157 |
0.000 |
y |
0.157 |
-47.892 |
0.000 |
z |
0.000 |
0.000 |
-43.326 |
|
Traceless |
| x | y | z |
x |
14.706 |
0.157 |
0.000 |
y |
0.157 |
-10.777 |
0.000 |
z |
0.000 |
0.000 |
-3.929 |
|
Polar |
3z2-r2 | -7.857 |
x2-y2 | 16.989 |
xy | 0.157 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.596 |
-0.026 |
0.000 |
y |
-0.026 |
13.320 |
0.000 |
z |
0.000 |
0.000 |
5.660 |
<r2> (average value of r
2) Å
2
<r2> |
176.736 |
(<r2>)1/2 |
13.294 |