Vibrational Frequencies calculated at B97D3/6-31G**
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' |
3400 |
3400 |
4.63 |
|
|
|
2 |
A' |
3065 |
3065 |
42.78 |
|
|
|
3 |
A' |
2985 |
2985 |
52.03 |
|
|
|
4 |
A' |
2974 |
2974 |
60.04 |
|
|
|
5 |
A' |
2961 |
2961 |
14.85 |
|
|
|
6 |
A' |
1647 |
1647 |
17.03 |
|
|
|
7 |
A' |
1495 |
1495 |
2.29 |
|
|
|
8 |
A' |
1479 |
1479 |
0.66 |
|
|
|
9 |
A' |
1467 |
1467 |
0.17 |
|
|
|
10 |
A' |
1393 |
1393 |
2.24 |
|
|
|
11 |
A' |
1378 |
1378 |
4.44 |
|
|
|
12 |
A' |
1306 |
1306 |
13.50 |
|
|
|
13 |
A' |
1127 |
1127 |
5.40 |
|
|
|
14 |
A' |
1064 |
1064 |
7.33 |
|
|
|
15 |
A' |
1014 |
1014 |
2.61 |
|
|
|
16 |
A' |
911 |
911 |
141.38 |
|
|
|
17 |
A' |
837 |
837 |
61.52 |
|
|
|
18 |
A' |
440 |
440 |
2.70 |
|
|
|
19 |
A' |
262 |
262 |
3.72 |
|
|
|
20 |
A" |
3488 |
3488 |
2.27 |
|
|
|
21 |
A" |
3059 |
3059 |
68.51 |
|
|
|
22 |
A" |
3023 |
3023 |
52.11 |
|
|
|
23 |
A" |
2994 |
2994 |
2.86 |
|
|
|
24 |
A" |
1486 |
1486 |
5.55 |
|
|
|
25 |
A" |
1376 |
1376 |
0.46 |
|
|
|
26 |
A" |
1307 |
1307 |
0.55 |
|
|
|
27 |
A" |
1225 |
1225 |
0.02 |
|
|
|
28 |
A" |
1025 |
1025 |
0.03 |
|
|
|
29 |
A" |
850 |
850 |
1.57 |
|
|
|
30 |
A" |
736 |
736 |
2.62 |
|
|
|
31 |
A" |
311 |
311 |
47.06 |
|
|
|
32 |
A" |
225 |
225 |
4.38 |
|
|
|
33 |
A" |
125 |
125 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26216.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 26216.6 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 B97D3/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.337 |
|
|
|
2 |
C |
-0.199 |
|
|
|
3 |
C |
-0.072 |
|
|
|
4 |
N |
-0.588 |
|
|
|
5 |
H |
0.109 |
|
|
|
6 |
H |
0.111 |
|
|
|
7 |
H |
0.111 |
|
|
|
8 |
H |
0.093 |
|
|
|
9 |
H |
0.093 |
|
|
|
10 |
H |
0.107 |
|
|
|
11 |
H |
0.107 |
|
|
|
12 |
H |
0.233 |
|
|
|
13 |
H |
0.233 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.191 |
1.430 |
0.000 |
1.443 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.622 |
-1.996 |
0.000 |
y |
-1.996 |
-32.289 |
0.000 |
z |
0.000 |
0.000 |
-25.497 |
|
Traceless |
| x | y | z |
x |
3.270 |
-1.996 |
0.000 |
y |
-1.996 |
-6.729 |
0.000 |
z |
0.000 |
0.000 |
3.459 |
|
Polar |
3z2-r2 | 6.918 |
x2-y2 | 6.666 |
xy | -1.996 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.700 |
0.619 |
0.000 |
y |
0.619 |
6.143 |
0.000 |
z |
0.000 |
0.000 |
5.850 |
<r2> (average value of r
2) Å
2
<r2> |
113.529 |
(<r2>)1/2 |
10.655 |