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 |
3678 |
3504 |
31.77 |
|
|
|
2 |
A |
3184 |
3033 |
14.01 |
|
|
|
3 |
A |
3141 |
2992 |
8.30 |
|
|
|
4 |
A |
3055 |
2910 |
7.24 |
|
|
|
5 |
A |
1808 |
1722 |
318.65 |
|
|
|
6 |
A |
1544 |
1471 |
21.34 |
|
|
|
7 |
A |
1508 |
1437 |
1.01 |
|
|
|
8 |
A |
1497 |
1426 |
3.82 |
|
|
|
9 |
A |
1468 |
1399 |
4.93 |
|
|
|
10 |
A |
1228 |
1169 |
1.67 |
|
|
|
11 |
A |
1203 |
1146 |
2.04 |
|
|
|
12 |
A |
1158 |
1103 |
4.32 |
|
|
|
13 |
A |
945 |
900 |
2.92 |
|
|
|
14 |
A |
530 |
505 |
47.27 |
|
|
|
15 |
A |
403 |
384 |
69.94 |
|
|
|
16 |
A |
229 |
218 |
4.75 |
|
|
|
17 |
A |
192 |
183 |
0.05 |
|
|
|
18 |
A |
131 |
125 |
0.09 |
|
|
|
19 |
B |
3675 |
3501 |
11.67 |
|
|
|
20 |
B |
3184 |
3033 |
6.32 |
|
|
|
21 |
B |
3141 |
2992 |
46.03 |
|
|
|
22 |
B |
3054 |
2909 |
108.88 |
|
|
|
23 |
B |
1592 |
1517 |
478.15 |
|
|
|
24 |
B |
1527 |
1454 |
1.22 |
|
|
|
25 |
B |
1499 |
1428 |
55.91 |
|
|
|
26 |
B |
1473 |
1403 |
7.12 |
|
|
|
27 |
B |
1290 |
1229 |
178.75 |
|
|
|
28 |
B |
1175 |
1120 |
16.46 |
|
|
|
29 |
B |
1157 |
1102 |
4.53 |
|
|
|
30 |
B |
1073 |
1022 |
1.12 |
|
|
|
31 |
B |
778 |
741 |
22.60 |
|
|
|
32 |
B |
732 |
698 |
16.42 |
|
|
|
33 |
B |
472 |
450 |
129.31 |
|
|
|
34 |
B |
319 |
304 |
46.30 |
|
|
|
35 |
B |
136 |
130 |
0.77 |
|
|
|
36 |
B |
131 |
124 |
10.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26654.3 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 25390.9 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 |
0.479 |
|
|
|
2 |
O |
-0.585 |
|
|
|
3 |
N |
-0.446 |
|
|
|
4 |
N |
-0.446 |
|
|
|
5 |
C |
-0.297 |
|
|
|
6 |
C |
-0.297 |
|
|
|
7 |
H |
0.300 |
|
|
|
8 |
H |
0.300 |
|
|
|
9 |
H |
0.147 |
|
|
|
10 |
H |
0.147 |
|
|
|
11 |
H |
0.188 |
|
|
|
12 |
H |
0.188 |
|
|
|
13 |
H |
0.162 |
|
|
|
14 |
H |
0.162 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.859 |
3.859 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.991 |
-1.861 |
0.000 |
y |
-1.861 |
-29.776 |
0.000 |
z |
0.000 |
0.000 |
-37.817 |
|
Traceless |
| x | y | z |
x |
-4.194 |
-1.861 |
0.000 |
y |
-1.861 |
8.128 |
0.000 |
z |
0.000 |
0.000 |
-3.934 |
|
Polar |
3z2-r2 | -7.868 |
x2-y2 | -8.215 |
xy | -1.861 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.235 |
-0.433 |
0.000 |
y |
-0.433 |
9.473 |
0.000 |
z |
0.000 |
0.000 |
7.126 |
<r2> (average value of r
2) Å
2
<r2> |
192.306 |
(<r2>)1/2 |
13.867 |