Vibrational Frequencies calculated at wB97X-D/6-311G**
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' |
3846 |
3679 |
54.92 |
|
|
|
2 |
A' |
3572 |
3417 |
3.57 |
|
|
|
3 |
A' |
3164 |
3027 |
13.13 |
|
|
|
4 |
A' |
3066 |
2933 |
6.07 |
|
|
|
5 |
A' |
1782 |
1705 |
249.89 |
|
|
|
6 |
A' |
1486 |
1422 |
28.64 |
|
|
|
7 |
A' |
1462 |
1398 |
73.10 |
|
|
|
8 |
A' |
1389 |
1329 |
0.13 |
|
|
|
9 |
A' |
1283 |
1227 |
106.70 |
|
|
|
10 |
A' |
1120 |
1071 |
190.00 |
|
|
|
11 |
A' |
1021 |
976 |
29.47 |
|
|
|
12 |
A' |
885 |
847 |
2.06 |
|
|
|
13 |
A' |
561 |
536 |
43.16 |
|
|
|
14 |
A' |
431 |
413 |
2.20 |
|
|
|
15 |
A" |
3141 |
3004 |
7.13 |
|
|
|
16 |
A" |
1473 |
1409 |
10.56 |
|
|
|
17 |
A" |
1072 |
1026 |
9.93 |
|
|
|
18 |
A" |
849 |
812 |
22.95 |
|
|
|
19 |
A" |
641 |
613 |
138.20 |
|
|
|
20 |
A" |
526 |
503 |
21.48 |
|
|
|
21 |
A" |
45 |
43 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16407.8 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 15694.1 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.206 |
|
|
|
2 |
C |
-0.306 |
|
|
|
3 |
N |
-0.419 |
|
|
|
4 |
O |
-0.335 |
|
|
|
5 |
H |
0.122 |
|
|
|
6 |
H |
0.148 |
|
|
|
7 |
H |
0.148 |
|
|
|
8 |
H |
0.176 |
|
|
|
9 |
H |
0.261 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.115 |
-1.060 |
0.000 |
1.538 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.183 |
-1.426 |
0.000 |
y |
-1.426 |
-27.063 |
0.000 |
z |
0.000 |
0.000 |
-24.727 |
|
Traceless |
| x | y | z |
x |
5.713 |
-1.426 |
0.000 |
y |
-1.426 |
-4.609 |
0.000 |
z |
0.000 |
0.000 |
-1.104 |
|
Polar |
3z2-r2 | -2.208 |
x2-y2 | 6.881 |
xy | -1.426 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.234 |
0.194 |
0.000 |
y |
0.194 |
5.848 |
0.000 |
z |
0.000 |
0.000 |
3.304 |
<r2> (average value of r
2) Å
2
<r2> |
74.379 |
(<r2>)1/2 |
8.624 |