Vibrational Frequencies calculated at LSDA/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' |
3097 |
3039 |
8.56 |
|
|
|
2 |
A' |
3086 |
3029 |
17.67 |
|
|
|
3 |
A' |
3001 |
2945 |
11.92 |
|
|
|
4 |
A' |
2972 |
2917 |
2.65 |
|
|
|
5 |
A' |
2324 |
2281 |
10.20 |
|
|
|
6 |
A' |
1471 |
1444 |
13.21 |
|
|
|
7 |
A' |
1459 |
1432 |
14.62 |
|
|
|
8 |
A' |
1378 |
1352 |
7.14 |
|
|
|
9 |
A' |
1314 |
1289 |
4.88 |
|
|
|
10 |
A' |
1169 |
1147 |
2.64 |
|
|
|
11 |
A' |
1095 |
1075 |
5.91 |
|
|
|
12 |
A' |
941 |
924 |
3.79 |
|
|
|
13 |
A' |
787 |
773 |
0.52 |
|
|
|
14 |
A' |
547 |
537 |
1.58 |
|
|
|
15 |
A' |
343 |
337 |
0.15 |
|
|
|
16 |
A' |
282 |
276 |
0.62 |
|
|
|
17 |
A' |
215 |
211 |
2.04 |
|
|
|
18 |
A" |
3097 |
3039 |
7.41 |
|
|
|
19 |
A" |
3085 |
3027 |
0.01 |
|
|
|
20 |
A" |
3000 |
2944 |
8.84 |
|
|
|
21 |
A" |
1446 |
1419 |
5.21 |
|
|
|
22 |
A" |
1443 |
1416 |
1.08 |
|
|
|
23 |
A" |
1357 |
1331 |
12.50 |
|
|
|
24 |
A" |
1278 |
1254 |
0.15 |
|
|
|
25 |
A" |
1131 |
1110 |
1.30 |
|
|
|
26 |
A" |
957 |
939 |
0.74 |
|
|
|
27 |
A" |
908 |
892 |
3.99 |
|
|
|
28 |
A" |
563 |
553 |
0.01 |
|
|
|
29 |
A" |
228 |
223 |
0.02 |
|
|
|
30 |
A" |
178 |
175 |
3.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22075.5 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 21662.6 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 LSDA/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.439 |
|
|
|
2 |
C |
0.333 |
|
|
|
3 |
C |
-0.214 |
|
|
|
4 |
C |
-0.532 |
|
|
|
5 |
C |
-0.532 |
|
|
|
6 |
H |
0.216 |
|
|
|
7 |
H |
0.187 |
|
|
|
8 |
H |
0.201 |
|
|
|
9 |
H |
0.196 |
|
|
|
10 |
H |
0.187 |
|
|
|
11 |
H |
0.201 |
|
|
|
12 |
H |
0.196 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.136 |
3.778 |
0.000 |
3.945 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.153 |
1.740 |
0.000 |
y |
1.740 |
-38.547 |
0.000 |
z |
0.000 |
0.000 |
-29.567 |
|
Traceless |
| x | y | z |
x |
3.904 |
1.740 |
0.000 |
y |
1.740 |
-8.687 |
0.000 |
z |
0.000 |
0.000 |
4.783 |
|
Polar |
3z2-r2 | 9.567 |
x2-y2 | 8.394 |
xy | 1.740 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.685 |
-0.691 |
0.000 |
y |
-0.691 |
8.311 |
0.000 |
z |
0.000 |
0.000 |
6.238 |
<r2> (average value of r
2) Å
2
<r2> |
127.476 |
(<r2>)1/2 |
11.291 |