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' |
3224 |
3072 |
4.11 |
|
|
|
2 |
A' |
3208 |
3056 |
6.61 |
|
|
|
3 |
A' |
3163 |
3013 |
11.43 |
|
|
|
4 |
A' |
3064 |
2919 |
14.07 |
|
|
|
5 |
A' |
2378 |
2266 |
34.61 |
|
|
|
6 |
A' |
1744 |
1661 |
24.53 |
|
|
|
7 |
A' |
1498 |
1427 |
20.29 |
|
|
|
8 |
A' |
1428 |
1360 |
3.52 |
|
|
|
9 |
A' |
1350 |
1286 |
1.72 |
|
|
|
10 |
A' |
1327 |
1264 |
0.57 |
|
|
|
11 |
A' |
1144 |
1090 |
0.03 |
|
|
|
12 |
A' |
1049 |
1000 |
6.93 |
|
|
|
13 |
A' |
921 |
877 |
7.46 |
|
|
|
14 |
A' |
563 |
536 |
0.02 |
|
|
|
15 |
A' |
400 |
381 |
1.31 |
|
|
|
16 |
A' |
176 |
168 |
4.37 |
|
|
|
17 |
A" |
3133 |
2985 |
8.43 |
|
|
|
18 |
A" |
1482 |
1412 |
11.38 |
|
|
|
19 |
A" |
1077 |
1026 |
0.91 |
|
|
|
20 |
A" |
986 |
939 |
49.71 |
|
|
|
21 |
A" |
808 |
769 |
2.34 |
|
|
|
22 |
A" |
496 |
473 |
4.27 |
|
|
|
23 |
A" |
181 |
172 |
1.08 |
|
|
|
24 |
A" |
171 |
163 |
1.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17485.4 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 16656.6 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 |
H |
0.172 |
|
|
|
2 |
H |
0.183 |
|
|
|
3 |
H |
0.183 |
|
|
|
4 |
C |
-0.596 |
|
|
|
5 |
H |
0.182 |
|
|
|
6 |
C |
0.024 |
|
|
|
7 |
H |
0.189 |
|
|
|
8 |
C |
0.350 |
|
|
|
9 |
N |
-0.457 |
|
|
|
10 |
C |
-0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.865 |
-0.640 |
0.000 |
4.907 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.047 |
0.802 |
0.000 |
y |
0.802 |
-27.253 |
0.000 |
z |
0.000 |
0.000 |
-31.158 |
|
Traceless |
| x | y | z |
x |
-9.841 |
0.802 |
0.000 |
y |
0.802 |
7.849 |
0.000 |
z |
0.000 |
0.000 |
1.992 |
|
Polar |
3z2-r2 | 3.984 |
x2-y2 | -11.793 |
xy | 0.802 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.577 |
-1.749 |
0.000 |
y |
-1.749 |
6.856 |
0.000 |
z |
0.000 |
0.000 |
4.960 |
<r2> (average value of r
2) Å
2
<r2> |
151.830 |
(<r2>)1/2 |
12.322 |