Vibrational Frequencies calculated at B97D3/cc-pVTZ
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' |
3109 |
3066 |
14.86 |
|
|
|
2 |
A' |
3100 |
3057 |
1.20 |
|
|
|
3 |
A' |
3061 |
3018 |
12.97 |
|
|
|
4 |
A' |
2970 |
2929 |
15.01 |
|
|
|
5 |
A' |
2251 |
2219 |
18.50 |
|
|
|
6 |
A' |
1654 |
1631 |
22.19 |
|
|
|
7 |
A' |
1455 |
1434 |
18.03 |
|
|
|
8 |
A' |
1380 |
1361 |
2.03 |
|
|
|
9 |
A' |
1309 |
1291 |
0.62 |
|
|
|
10 |
A' |
1288 |
1270 |
1.59 |
|
|
|
11 |
A' |
1111 |
1096 |
0.11 |
|
|
|
12 |
A' |
1024 |
1009 |
7.16 |
|
|
|
13 |
A' |
893 |
881 |
8.62 |
|
|
|
14 |
A' |
552 |
544 |
0.02 |
|
|
|
15 |
A' |
389 |
383 |
1.44 |
|
|
|
16 |
A' |
169 |
166 |
3.71 |
|
|
|
17 |
A" |
3017 |
2975 |
11.87 |
|
|
|
18 |
A" |
1445 |
1424 |
7.42 |
|
|
|
19 |
A" |
1042 |
1027 |
0.47 |
|
|
|
20 |
A" |
961 |
948 |
37.42 |
|
|
|
21 |
A" |
785 |
774 |
0.93 |
|
|
|
22 |
A" |
481 |
474 |
3.80 |
|
|
|
23 |
A" |
190 |
187 |
1.66 |
|
|
|
24 |
A" |
164 |
162 |
0.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16898.6 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 16662.0 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.090 |
|
|
|
2 |
H |
0.100 |
|
|
|
3 |
H |
0.100 |
|
|
|
4 |
C |
-0.230 |
|
|
|
5 |
H |
0.118 |
|
|
|
6 |
C |
-0.060 |
|
|
|
7 |
H |
0.125 |
|
|
|
8 |
C |
-0.104 |
|
|
|
9 |
N |
-0.085 |
|
|
|
10 |
C |
-0.054 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.631 |
-0.687 |
0.000 |
4.682 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.259 |
0.984 |
0.000 |
y |
0.984 |
-27.443 |
0.000 |
z |
0.000 |
0.000 |
-30.752 |
|
Traceless |
| x | y | z |
x |
-9.161 |
0.984 |
0.000 |
y |
0.984 |
7.062 |
0.000 |
z |
0.000 |
0.000 |
2.099 |
|
Polar |
3z2-r2 | 4.198 |
x2-y2 | -10.816 |
xy | 0.984 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.179 |
-1.875 |
0.000 |
y |
-1.875 |
7.115 |
0.000 |
z |
0.000 |
0.000 |
4.912 |
<r2> (average value of r
2) Å
2
<r2> |
151.877 |
(<r2>)1/2 |
12.324 |