Vibrational Frequencies calculated at wB97X-D/3-21G*
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' |
3234 |
3065 |
1.62 |
|
|
|
2 |
A' |
3205 |
3038 |
4.54 |
|
|
|
3 |
A' |
3170 |
3005 |
17.54 |
|
|
|
4 |
A' |
3087 |
2925 |
11.63 |
|
|
|
5 |
A' |
3066 |
2906 |
8.69 |
|
|
|
6 |
A' |
2380 |
2255 |
16.01 |
|
|
|
7 |
A' |
1741 |
1650 |
20.30 |
|
|
|
8 |
A' |
1576 |
1493 |
9.40 |
|
|
|
9 |
A' |
1531 |
1451 |
17.92 |
|
|
|
10 |
A' |
1476 |
1399 |
14.55 |
|
|
|
11 |
A' |
1423 |
1349 |
0.92 |
|
|
|
12 |
A' |
1388 |
1315 |
1.18 |
|
|
|
13 |
A' |
1348 |
1278 |
8.17 |
|
|
|
14 |
A' |
1138 |
1078 |
1.29 |
|
|
|
15 |
A' |
1091 |
1034 |
2.47 |
|
|
|
16 |
A' |
1014 |
961 |
6.16 |
|
|
|
17 |
A' |
904 |
857 |
4.70 |
|
|
|
18 |
A' |
606 |
574 |
0.39 |
|
|
|
19 |
A' |
550 |
521 |
0.32 |
|
|
|
20 |
A' |
284 |
269 |
1.10 |
|
|
|
21 |
A' |
163 |
155 |
2.92 |
|
|
|
22 |
A" |
3159 |
2994 |
19.08 |
|
|
|
23 |
A" |
3096 |
2934 |
4.61 |
|
|
|
24 |
A" |
1573 |
1491 |
12.23 |
|
|
|
25 |
A" |
1347 |
1277 |
0.00 |
|
|
|
26 |
A" |
1153 |
1093 |
0.95 |
|
|
|
27 |
A" |
1020 |
966 |
47.38 |
|
|
|
28 |
A" |
912 |
865 |
14.68 |
|
|
|
29 |
A" |
785 |
744 |
2.54 |
|
|
|
30 |
A" |
558 |
529 |
4.02 |
|
|
|
31 |
A" |
284 |
269 |
0.05 |
|
|
|
32 |
A" |
183 |
173 |
0.05 |
|
|
|
33 |
A" |
122 |
116 |
2.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24283.3 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 23015.7 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.484 |
|
|
|
2 |
C |
0.289 |
|
|
|
3 |
H |
0.264 |
|
|
|
4 |
C |
-0.221 |
|
|
|
5 |
H |
0.244 |
|
|
|
6 |
C |
-0.131 |
|
|
|
7 |
H |
0.242 |
|
|
|
8 |
H |
0.242 |
|
|
|
9 |
C |
-0.483 |
|
|
|
10 |
H |
0.224 |
|
|
|
11 |
H |
0.219 |
|
|
|
12 |
H |
0.219 |
|
|
|
13 |
C |
-0.623 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.981 |
-4.144 |
0.000 |
4.594 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.240 |
6.689 |
0.000 |
y |
6.689 |
-44.394 |
0.000 |
z |
0.000 |
0.000 |
-37.253 |
|
Traceless |
| x | y | z |
x |
3.584 |
6.689 |
0.000 |
y |
6.689 |
-7.147 |
0.000 |
z |
0.000 |
0.000 |
3.564 |
|
Polar |
3z2-r2 | 7.127 |
x2-y2 | 7.154 |
xy | 6.689 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.088 |
-1.514 |
0.000 |
y |
-1.514 |
11.332 |
0.000 |
z |
0.000 |
0.000 |
4.449 |
<r2> (average value of r
2) Å
2
<r2> |
224.962 |
(<r2>)1/2 |
14.999 |