Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
3792 |
3611 |
48.23 |
|
|
|
2 |
A |
3648 |
3474 |
43.00 |
|
|
|
3 |
A |
3173 |
3021 |
18.88 |
|
|
|
4 |
A |
3162 |
3011 |
24.43 |
|
|
|
5 |
A |
3103 |
2955 |
11.80 |
|
|
|
6 |
A |
3080 |
2933 |
24.87 |
|
|
|
7 |
A |
3060 |
2914 |
24.50 |
|
|
|
8 |
A |
1819 |
1732 |
364.01 |
|
|
|
9 |
A |
1636 |
1558 |
136.19 |
|
|
|
10 |
A |
1518 |
1446 |
11.89 |
|
|
|
11 |
A |
1499 |
1428 |
8.68 |
|
|
|
12 |
A |
1489 |
1418 |
8.20 |
|
|
|
13 |
A |
1434 |
1366 |
33.04 |
|
|
|
14 |
A |
1418 |
1351 |
58.03 |
|
|
|
15 |
A |
1298 |
1237 |
87.11 |
|
|
|
16 |
A |
1294 |
1232 |
14.02 |
|
|
|
17 |
A |
1131 |
1077 |
0.68 |
|
|
|
18 |
A |
1112 |
1059 |
0.16 |
|
|
|
19 |
A |
1078 |
1027 |
3.21 |
|
|
|
20 |
A |
1014 |
966 |
4.63 |
|
|
|
21 |
A |
830 |
791 |
7.30 |
|
|
|
22 |
A |
801 |
763 |
3.05 |
|
|
|
23 |
A |
642 |
611 |
4.88 |
|
|
|
24 |
A |
602 |
574 |
8.29 |
|
|
|
25 |
A |
509 |
485 |
6.08 |
|
|
|
26 |
A |
449 |
428 |
3.75 |
|
|
|
27 |
A |
252 |
240 |
9.93 |
|
|
|
28 |
A |
212 |
202 |
10.15 |
|
|
|
29 |
A |
196 |
186 |
223.14 |
|
|
|
30 |
A |
61 |
58 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22656.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 21576.1 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.552 |
|
|
|
2 |
C |
-0.209 |
|
|
|
3 |
C |
0.397 |
|
|
|
4 |
O |
-0.526 |
|
|
|
5 |
N |
-0.607 |
|
|
|
6 |
H |
0.151 |
|
|
|
7 |
H |
0.183 |
|
|
|
8 |
H |
0.172 |
|
|
|
9 |
H |
0.163 |
|
|
|
10 |
H |
0.181 |
|
|
|
11 |
H |
0.312 |
|
|
|
12 |
H |
0.334 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.806 |
-3.847 |
0.028 |
3.930 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.493 |
-2.680 |
-0.188 |
y |
-2.680 |
-33.459 |
-0.147 |
z |
-0.188 |
-0.147 |
-31.755 |
|
Traceless |
| x | y | z |
x |
7.114 |
-2.680 |
-0.188 |
y |
-2.680 |
-4.835 |
-0.147 |
z |
-0.188 |
-0.147 |
-2.279 |
|
Polar |
3z2-r2 | -4.558 |
x2-y2 | 7.966 |
xy | -2.680 |
xz | -0.188 |
yz | -0.147 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.733 |
-0.385 |
-0.068 |
y |
-0.385 |
7.438 |
-0.000 |
z |
-0.068 |
-0.000 |
5.442 |
<r2> (average value of r
2) Å
2
<r2> |
128.548 |
(<r2>)1/2 |
11.338 |