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' |
3170 |
3019 |
20.03 |
|
|
|
2 |
A' |
3163 |
3012 |
37.68 |
|
|
|
3 |
A' |
3087 |
2939 |
5.14 |
|
|
|
4 |
A' |
3076 |
2929 |
17.21 |
|
|
|
5 |
A' |
2388 |
2274 |
12.96 |
|
|
|
6 |
A' |
1518 |
1445 |
14.49 |
|
|
|
7 |
A' |
1511 |
1439 |
9.94 |
|
|
|
8 |
A' |
1437 |
1368 |
5.84 |
|
|
|
9 |
A' |
1355 |
1291 |
6.71 |
|
|
|
10 |
A' |
1202 |
1145 |
3.17 |
|
|
|
11 |
A' |
1132 |
1078 |
5.75 |
|
|
|
12 |
A' |
943 |
898 |
0.57 |
|
|
|
13 |
A' |
779 |
742 |
0.78 |
|
|
|
14 |
A' |
558 |
531 |
1.25 |
|
|
|
15 |
A' |
362 |
345 |
0.22 |
|
|
|
16 |
A' |
278 |
265 |
1.31 |
|
|
|
17 |
A' |
207 |
197 |
1.82 |
|
|
|
18 |
A" |
3169 |
3018 |
13.42 |
|
|
|
19 |
A" |
3160 |
3009 |
0.03 |
|
|
|
20 |
A" |
3074 |
2928 |
20.48 |
|
|
|
21 |
A" |
1498 |
1426 |
5.66 |
|
|
|
22 |
A" |
1494 |
1423 |
0.00 |
|
|
|
23 |
A" |
1416 |
1348 |
6.17 |
|
|
|
24 |
A" |
1327 |
1264 |
0.16 |
|
|
|
25 |
A" |
1144 |
1089 |
2.64 |
|
|
|
26 |
A" |
980 |
933 |
0.38 |
|
|
|
27 |
A" |
947 |
902 |
2.23 |
|
|
|
28 |
A" |
577 |
550 |
0.10 |
|
|
|
29 |
A" |
203 |
193 |
0.34 |
|
|
|
30 |
A" |
184 |
175 |
4.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22668.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 21587.5 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 |
N |
-0.479 |
|
|
|
2 |
C |
0.177 |
|
|
|
3 |
C |
0.105 |
|
|
|
4 |
C |
-0.522 |
|
|
|
5 |
C |
-0.522 |
|
|
|
6 |
H |
0.198 |
|
|
|
7 |
H |
0.167 |
|
|
|
8 |
H |
0.178 |
|
|
|
9 |
H |
0.177 |
|
|
|
10 |
H |
0.167 |
|
|
|
11 |
H |
0.178 |
|
|
|
12 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.221 |
4.073 |
0.000 |
4.252 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.759 |
1.824 |
0.000 |
y |
1.824 |
-39.913 |
0.000 |
z |
0.000 |
0.000 |
-30.170 |
|
Traceless |
| x | y | z |
x |
4.282 |
1.824 |
0.000 |
y |
1.824 |
-9.448 |
0.000 |
z |
0.000 |
0.000 |
5.166 |
|
Polar |
3z2-r2 | 10.332 |
x2-y2 | 9.154 |
xy | 1.824 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.295 |
-0.658 |
0.000 |
y |
-0.658 |
8.994 |
0.000 |
z |
0.000 |
0.000 |
6.890 |
<r2> (average value of r
2) Å
2
<r2> |
129.334 |
(<r2>)1/2 |
11.373 |