Vibrational Frequencies calculated at LSDA/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 |
3128 |
3093 |
0.99 |
|
|
|
2 |
A |
3103 |
3068 |
4.90 |
|
|
|
3 |
A |
3075 |
3041 |
0.05 |
|
|
|
4 |
A |
2966 |
2933 |
2.92 |
|
|
|
5 |
A |
2291 |
2265 |
13.13 |
|
|
|
6 |
A |
1677 |
1659 |
18.91 |
|
|
|
7 |
A |
1383 |
1368 |
14.37 |
|
|
|
8 |
A |
1350 |
1335 |
13.88 |
|
|
|
9 |
A |
1301 |
1287 |
11.16 |
|
|
|
10 |
A |
1191 |
1178 |
0.41 |
|
|
|
11 |
A |
1080 |
1068 |
0.10 |
|
|
|
12 |
A |
957 |
946 |
13.15 |
|
|
|
13 |
A |
927 |
917 |
13.05 |
|
|
|
14 |
A |
653 |
646 |
2.75 |
|
|
|
15 |
A |
384 |
379 |
0.25 |
|
|
|
16 |
A |
150 |
149 |
4.17 |
|
|
|
17 |
A |
3039 |
3005 |
1.18 |
|
|
|
18 |
A |
1371 |
1356 |
11.84 |
|
|
|
19 |
A |
998 |
987 |
0.04 |
|
|
|
20 |
A |
933 |
923 |
0.35 |
|
|
|
21 |
A |
720 |
712 |
35.47 |
|
|
|
22 |
A |
525 |
520 |
4.79 |
|
|
|
23 |
A |
284 |
281 |
3.06 |
|
|
|
24 |
A |
172 |
170 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16828.2 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 16643.1 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 LSDA/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.111 |
|
|
|
2 |
N |
-0.076 |
|
|
|
3 |
C |
-0.020 |
|
|
|
4 |
H |
0.076 |
|
|
|
5 |
C |
-0.091 |
|
|
|
6 |
H |
0.052 |
|
|
|
7 |
C |
-0.124 |
|
|
|
8 |
H |
0.094 |
|
|
|
9 |
H |
0.100 |
|
|
|
10 |
H |
0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.853 |
1.062 |
0.000 |
3.996 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.101 |
-2.541 |
0.000 |
y |
-2.541 |
-27.014 |
0.000 |
z |
0.000 |
0.000 |
-30.672 |
|
Traceless |
| x | y | z |
x |
-5.258 |
-2.541 |
0.000 |
y |
-2.541 |
5.372 |
0.000 |
z |
0.000 |
0.000 |
-0.115 |
|
Polar |
3z2-r2 | -0.229 |
x2-y2 | -7.087 |
xy | -2.541 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.390 |
-0.114 |
0.000 |
y |
-0.114 |
6.990 |
0.000 |
z |
0.000 |
0.000 |
4.010 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |