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 |
3769 |
3590 |
46.01 |
|
|
|
2 |
A |
3710 |
3534 |
51.25 |
|
|
|
3 |
A |
3641 |
3468 |
29.68 |
|
|
|
4 |
A |
3176 |
3025 |
14.34 |
|
|
|
5 |
A |
3101 |
2954 |
32.53 |
|
|
|
6 |
A |
3040 |
2896 |
50.86 |
|
|
|
7 |
A |
1819 |
1733 |
611.79 |
|
|
|
8 |
A |
1650 |
1571 |
174.50 |
|
|
|
9 |
A |
1536 |
1463 |
77.07 |
|
|
|
10 |
A |
1510 |
1439 |
68.19 |
|
|
|
11 |
A |
1503 |
1432 |
20.17 |
|
|
|
12 |
A |
1475 |
1405 |
36.01 |
|
|
|
13 |
A |
1427 |
1359 |
108.12 |
|
|
|
14 |
A |
1223 |
1165 |
6.27 |
|
|
|
15 |
A |
1164 |
1108 |
11.23 |
|
|
|
16 |
A |
1152 |
1097 |
19.13 |
|
|
|
17 |
A |
1097 |
1045 |
27.24 |
|
|
|
18 |
A |
911 |
867 |
5.03 |
|
|
|
19 |
A |
777 |
740 |
43.24 |
|
|
|
20 |
A |
596 |
567 |
24.31 |
|
|
|
21 |
A |
554 |
527 |
56.44 |
|
|
|
22 |
A |
525 |
501 |
90.98 |
|
|
|
23 |
A |
461 |
439 |
21.43 |
|
|
|
24 |
A |
364 |
347 |
181.90 |
|
|
|
25 |
A |
293 |
279 |
2.88 |
|
|
|
26 |
A |
152 |
145 |
3.17 |
|
|
|
27 |
A |
94 |
89 |
6.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20357.6 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 19392.6 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 |
-0.374 |
|
|
|
2 |
H |
0.153 |
|
|
|
3 |
H |
0.168 |
|
|
|
4 |
H |
0.176 |
|
|
|
5 |
H |
0.337 |
|
|
|
6 |
N |
-0.460 |
|
|
|
7 |
C |
0.589 |
|
|
|
8 |
H |
0.295 |
|
|
|
9 |
H |
0.333 |
|
|
|
10 |
N |
-0.639 |
|
|
|
11 |
O |
-0.578 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.943 |
2.199 |
-0.593 |
4.553 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.927 |
5.694 |
-0.753 |
y |
5.694 |
-26.514 |
-1.848 |
z |
-0.753 |
-1.848 |
-32.293 |
|
Traceless |
| x | y | z |
x |
-2.523 |
5.694 |
-0.753 |
y |
5.694 |
5.595 |
-1.848 |
z |
-0.753 |
-1.848 |
-3.072 |
|
Polar |
3z2-r2 | -6.145 |
x2-y2 | -5.412 |
xy | 5.694 |
xz | -0.753 |
yz | -1.848 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.764 |
-0.271 |
0.092 |
y |
-0.271 |
6.661 |
0.024 |
z |
0.092 |
0.024 |
4.816 |
<r2> (average value of r
2) Å
2
<r2> |
119.216 |
(<r2>)1/2 |
10.919 |