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 |
A1 |
3272 |
3116 |
5.49 |
|
|
|
2 |
A1 |
3250 |
3096 |
8.02 |
|
|
|
3 |
A1 |
3228 |
3075 |
0.80 |
|
|
|
4 |
A1 |
1673 |
1593 |
3.51 |
|
|
|
5 |
A1 |
1534 |
1462 |
5.49 |
|
|
|
6 |
A1 |
1455 |
1386 |
273.23 |
|
|
|
7 |
A1 |
1215 |
1158 |
2.00 |
|
|
|
8 |
A1 |
1152 |
1097 |
31.09 |
|
|
|
9 |
A1 |
1059 |
1009 |
6.27 |
|
|
|
10 |
A1 |
1025 |
977 |
0.23 |
|
|
|
11 |
A1 |
879 |
837 |
33.65 |
|
|
|
12 |
A1 |
704 |
670 |
11.68 |
|
|
|
13 |
A1 |
407 |
388 |
1.60 |
|
|
|
14 |
A2 |
1016 |
968 |
0.00 |
|
|
|
15 |
A2 |
870 |
829 |
0.00 |
|
|
|
16 |
A2 |
420 |
400 |
0.00 |
|
|
|
17 |
A2 |
55 |
52 |
0.00 |
|
|
|
18 |
B1 |
1028 |
979 |
0.08 |
|
|
|
19 |
B1 |
972 |
926 |
4.59 |
|
|
|
20 |
B1 |
807 |
769 |
16.00 |
|
|
|
21 |
B1 |
721 |
687 |
85.65 |
|
|
|
22 |
B1 |
686 |
653 |
11.37 |
|
|
|
23 |
B1 |
446 |
425 |
0.74 |
|
|
|
24 |
B1 |
171 |
163 |
0.81 |
|
|
|
25 |
B2 |
3271 |
3116 |
0.48 |
|
|
|
26 |
B2 |
3241 |
3087 |
9.63 |
|
|
|
27 |
B2 |
1711 |
1630 |
140.08 |
|
|
|
28 |
B2 |
1660 |
1581 |
170.20 |
|
|
|
29 |
B2 |
1507 |
1435 |
0.98 |
|
|
|
30 |
B2 |
1372 |
1307 |
14.77 |
|
|
|
31 |
B2 |
1350 |
1286 |
0.27 |
|
|
|
32 |
B2 |
1194 |
1137 |
0.79 |
|
|
|
33 |
B2 |
1118 |
1065 |
9.05 |
|
|
|
34 |
B2 |
628 |
598 |
0.03 |
|
|
|
35 |
B2 |
533 |
508 |
1.15 |
|
|
|
36 |
B2 |
267 |
254 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22946.5 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 21858.8 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 |
-0.501 |
|
|
|
2 |
C |
0.202 |
|
|
|
3 |
C |
-0.253 |
|
|
|
4 |
C |
-0.009 |
|
|
|
5 |
C |
-0.253 |
|
|
|
6 |
C |
0.202 |
|
|
|
7 |
N |
-0.134 |
|
|
|
8 |
O |
-0.079 |
|
|
|
9 |
O |
-0.079 |
|
|
|
10 |
H |
0.197 |
|
|
|
11 |
H |
0.171 |
|
|
|
12 |
H |
0.168 |
|
|
|
13 |
H |
0.171 |
|
|
|
14 |
H |
0.197 |
|
|
|
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 |
-4.866 |
4.866 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-53.209 |
0.000 |
0.000 |
y |
0.000 |
-47.383 |
0.000 |
z |
0.000 |
0.000 |
-55.393 |
|
Traceless |
| x | y | z |
x |
-1.821 |
0.000 |
0.000 |
y |
0.000 |
6.918 |
0.000 |
z |
0.000 |
0.000 |
-5.097 |
|
Polar |
3z2-r2 | -10.193 |
x2-y2 | -5.826 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.571 |
0.000 |
0.000 |
y |
0.000 |
13.906 |
0.000 |
z |
0.000 |
0.000 |
15.970 |
<r2> (average value of r
2) Å
2
<r2> |
313.010 |
(<r2>)1/2 |
17.692 |