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 |
3768 |
3589 |
46.00 |
|
|
|
2 |
A |
3686 |
3511 |
39.80 |
|
|
|
3 |
A |
3639 |
3467 |
28.77 |
|
|
|
4 |
A |
3164 |
3014 |
21.94 |
|
|
|
5 |
A |
3151 |
3001 |
28.30 |
|
|
|
6 |
A |
3069 |
2924 |
24.59 |
|
|
|
7 |
A |
3069 |
2923 |
22.32 |
|
|
|
8 |
A |
3031 |
2888 |
45.29 |
|
|
|
9 |
A |
1817 |
1731 |
634.80 |
|
|
|
10 |
A |
1641 |
1563 |
201.03 |
|
|
|
11 |
A |
1552 |
1478 |
5.08 |
|
|
|
12 |
A |
1525 |
1453 |
4.80 |
|
|
|
13 |
A |
1509 |
1438 |
9.49 |
|
|
|
14 |
A |
1483 |
1413 |
110.76 |
|
|
|
15 |
A |
1466 |
1396 |
190.87 |
|
|
|
16 |
A |
1437 |
1369 |
26.90 |
|
|
|
17 |
A |
1377 |
1312 |
15.47 |
|
|
|
18 |
A |
1319 |
1256 |
1.70 |
|
|
|
19 |
A |
1225 |
1167 |
20.94 |
|
|
|
20 |
A |
1183 |
1127 |
1.48 |
|
|
|
21 |
A |
1132 |
1079 |
16.57 |
|
|
|
22 |
A |
1081 |
1030 |
14.57 |
|
|
|
23 |
A |
1013 |
965 |
2.23 |
|
|
|
24 |
A |
917 |
874 |
2.91 |
|
|
|
25 |
A |
848 |
807 |
0.79 |
|
|
|
26 |
A |
775 |
739 |
41.82 |
|
|
|
27 |
A |
592 |
564 |
32.43 |
|
|
|
28 |
A |
561 |
534 |
12.01 |
|
|
|
29 |
A |
520 |
496 |
136.19 |
|
|
|
30 |
A |
463 |
441 |
20.83 |
|
|
|
31 |
A |
370 |
353 |
3.24 |
|
|
|
32 |
A |
362 |
344 |
156.93 |
|
|
|
33 |
A |
290 |
276 |
2.99 |
|
|
|
34 |
A |
201 |
192 |
3.86 |
|
|
|
35 |
A |
112 |
106 |
6.78 |
|
|
|
36 |
A |
68 |
64 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26706.7 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 25440.8 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 |
-0.634 |
|
|
|
2 |
H |
0.172 |
|
|
|
3 |
H |
0.170 |
|
|
|
4 |
H |
0.176 |
|
|
|
5 |
C |
-0.102 |
|
|
|
6 |
H |
0.142 |
|
|
|
7 |
H |
0.169 |
|
|
|
8 |
N |
-0.480 |
|
|
|
9 |
H |
0.331 |
|
|
|
10 |
N |
-0.631 |
|
|
|
11 |
H |
0.337 |
|
|
|
12 |
H |
0.291 |
|
|
|
13 |
C |
0.634 |
|
|
|
14 |
O |
-0.574 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.580 |
2.971 |
-0.588 |
4.689 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.108 |
7.553 |
-1.426 |
y |
7.553 |
-35.360 |
-1.643 |
z |
-1.426 |
-1.643 |
-38.719 |
|
Traceless |
| x | y | z |
x |
-2.068 |
7.553 |
-1.426 |
y |
7.553 |
3.553 |
-1.643 |
z |
-1.426 |
-1.643 |
-1.485 |
|
Polar |
3z2-r2 | -2.969 |
x2-y2 | -3.747 |
xy | 7.553 |
xz | -1.426 |
yz | -1.643 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.878 |
-0.282 |
0.131 |
y |
-0.282 |
8.323 |
0.006 |
z |
0.131 |
0.006 |
6.283 |
<r2> (average value of r
2) Å
2
<r2> |
202.891 |
(<r2>)1/2 |
14.244 |