Vibrational Frequencies calculated at wB97X-D/3-21G*
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' |
3378 |
3202 |
0.55 |
|
|
|
2 |
A' |
3356 |
3181 |
1.37 |
|
|
|
3 |
A' |
3346 |
3172 |
1.97 |
|
|
|
4 |
A' |
1562 |
1480 |
6.31 |
|
|
|
5 |
A' |
1509 |
1431 |
16.76 |
|
|
|
6 |
A' |
1358 |
1287 |
13.98 |
|
|
|
7 |
A' |
1288 |
1221 |
0.08 |
|
|
|
8 |
A' |
1172 |
1111 |
13.93 |
|
|
|
9 |
A' |
1082 |
1025 |
8.25 |
|
|
|
10 |
A' |
1058 |
1003 |
16.25 |
|
|
|
11 |
A' |
1045 |
990 |
17.21 |
|
|
|
12 |
A' |
925 |
877 |
1.74 |
|
|
|
13 |
A' |
915 |
867 |
46.01 |
|
|
|
14 |
A" |
961 |
911 |
0.43 |
|
|
|
15 |
A" |
884 |
838 |
26.91 |
|
|
|
16 |
A" |
825 |
782 |
55.66 |
|
|
|
17 |
A" |
674 |
639 |
22.48 |
|
|
|
18 |
A" |
634 |
601 |
17.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12986.6 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 12308.7 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.485 |
|
|
|
2 |
C |
0.278 |
|
|
|
3 |
N |
-0.505 |
|
|
|
4 |
C |
-0.100 |
|
|
|
5 |
C |
0.009 |
|
|
|
6 |
H |
0.282 |
|
|
|
7 |
H |
0.252 |
|
|
|
8 |
H |
0.269 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.160 |
-0.991 |
0.000 |
1.525 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.688 |
-1.166 |
0.000 |
y |
-1.166 |
-21.604 |
0.000 |
z |
0.000 |
0.000 |
-29.978 |
|
Traceless |
| x | y | z |
x |
-5.897 |
-1.166 |
0.000 |
y |
-1.166 |
9.229 |
0.000 |
z |
0.000 |
0.000 |
-3.332 |
|
Polar |
3z2-r2 | -6.664 |
x2-y2 | -10.084 |
xy | -1.166 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.175 |
-0.038 |
0.000 |
y |
-0.038 |
6.034 |
0.000 |
z |
0.000 |
0.000 |
1.839 |
<r2> (average value of r
2) Å
2
<r2> |
77.147 |
(<r2>)1/2 |
8.783 |