Vibrational Frequencies calculated at B3LYP/6-311G**
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' |
3099 |
2996 |
30.28 |
|
|
|
2 |
A' |
3044 |
2943 |
27.02 |
|
|
|
3 |
A' |
3030 |
2929 |
1.56 |
|
|
|
4 |
A' |
3026 |
2925 |
19.85 |
|
|
|
5 |
A' |
2359 |
2280 |
10.61 |
|
|
|
6 |
A' |
1511 |
1461 |
8.25 |
|
|
|
7 |
A' |
1497 |
1447 |
1.56 |
|
|
|
8 |
A' |
1474 |
1425 |
3.51 |
|
|
|
9 |
A' |
1421 |
1374 |
2.85 |
|
|
|
10 |
A' |
1386 |
1340 |
2.74 |
|
|
|
11 |
A' |
1308 |
1265 |
1.33 |
|
|
|
12 |
A' |
1113 |
1076 |
3.19 |
|
|
|
13 |
A' |
1042 |
1008 |
0.34 |
|
|
|
14 |
A' |
958 |
926 |
1.64 |
|
|
|
15 |
A' |
881 |
852 |
1.85 |
|
|
|
16 |
A' |
536 |
518 |
0.98 |
|
|
|
17 |
A' |
350 |
338 |
0.07 |
|
|
|
18 |
A' |
169 |
163 |
6.01 |
|
|
|
19 |
A" |
3095 |
2993 |
56.26 |
|
|
|
20 |
A" |
3074 |
2972 |
0.08 |
|
|
|
21 |
A" |
3057 |
2955 |
0.47 |
|
|
|
22 |
A" |
1504 |
1454 |
9.02 |
|
|
|
23 |
A" |
1330 |
1286 |
0.01 |
|
|
|
24 |
A" |
1262 |
1220 |
0.03 |
|
|
|
25 |
A" |
1132 |
1094 |
0.18 |
|
|
|
26 |
A" |
879 |
849 |
0.18 |
|
|
|
27 |
A" |
748 |
723 |
3.79 |
|
|
|
28 |
A" |
394 |
381 |
0.32 |
|
|
|
29 |
A" |
247 |
239 |
0.02 |
|
|
|
30 |
A" |
98 |
95 |
4.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22510.5 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 21763.2 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.228 |
|
|
|
2 |
C |
0.028 |
|
|
|
3 |
C |
-0.177 |
|
|
|
4 |
C |
-0.235 |
|
|
|
5 |
C |
-0.295 |
|
|
|
6 |
H |
0.153 |
|
|
|
7 |
H |
0.153 |
|
|
|
8 |
H |
0.131 |
|
|
|
9 |
H |
0.131 |
|
|
|
10 |
H |
0.120 |
|
|
|
11 |
H |
0.109 |
|
|
|
12 |
H |
0.109 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.101 |
0.008 |
0.000 |
4.101 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.930 |
1.063 |
0.000 |
y |
1.063 |
-30.343 |
0.000 |
z |
0.000 |
0.000 |
-30.546 |
|
Traceless |
| x | y | z |
x |
-12.486 |
1.063 |
0.000 |
y |
1.063 |
6.396 |
0.000 |
z |
0.000 |
0.000 |
6.090 |
|
Polar |
3z2-r2 | 12.181 |
x2-y2 | -12.588 |
xy | 1.063 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.436 |
-0.328 |
0.000 |
y |
-0.328 |
6.187 |
0.000 |
z |
0.000 |
0.000 |
5.735 |
<r2> (average value of r
2) Å
2
<r2> |
159.962 |
(<r2>)1/2 |
12.648 |