Vibrational Frequencies calculated at LSDA/6-31+G**
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' |
3575 |
3521 |
112.73 |
|
|
|
2 |
A' |
3159 |
3112 |
0.87 |
|
|
|
3 |
A' |
3158 |
3111 |
0.74 |
|
|
|
4 |
A' |
3138 |
3091 |
2.54 |
|
|
|
5 |
A' |
3138 |
3091 |
2.51 |
|
|
|
6 |
A' |
1713 |
1687 |
495.44 |
|
|
|
7 |
A' |
1656 |
1631 |
7.95 |
|
|
|
8 |
A' |
1602 |
1578 |
0.11 |
|
|
|
9 |
A' |
1536 |
1513 |
85.56 |
|
|
|
10 |
A' |
1390 |
1369 |
0.01 |
|
|
|
11 |
A' |
1382 |
1361 |
0.57 |
|
|
|
12 |
A' |
1232 |
1213 |
0.00 |
|
|
|
13 |
A' |
1227 |
1209 |
4.79 |
|
|
|
14 |
A' |
1160 |
1143 |
11.55 |
|
|
|
15 |
A' |
1053 |
1037 |
7.43 |
|
|
|
16 |
A' |
1013 |
997 |
16.61 |
|
|
|
17 |
A' |
981 |
967 |
27.92 |
|
|
|
18 |
A' |
820 |
808 |
0.86 |
|
|
|
19 |
A' |
611 |
602 |
1.61 |
|
|
|
20 |
A' |
508 |
500 |
7.33 |
|
|
|
21 |
A' |
440 |
433 |
4.50 |
|
|
|
22 |
A" |
921 |
908 |
0.00 |
|
|
|
23 |
A" |
916 |
902 |
0.27 |
|
|
|
24 |
A" |
824 |
811 |
70.02 |
|
|
|
25 |
A" |
770 |
758 |
0.00 |
|
|
|
26 |
A" |
694 |
683 |
25.93 |
|
|
|
27 |
A" |
542 |
534 |
52.64 |
|
|
|
28 |
A" |
431 |
425 |
47.14 |
|
|
|
29 |
A" |
408 |
402 |
0.00 |
|
|
|
30 |
A" |
147 |
145 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20071.7 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 19770.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.226 |
|
|
|
2 |
C |
-0.389 |
|
|
|
3 |
C |
0.408 |
|
|
|
4 |
C |
-0.325 |
|
|
|
5 |
C |
0.408 |
|
|
|
6 |
C |
-0.389 |
|
|
|
7 |
O |
-0.519 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
H |
0.175 |
|
|
|
10 |
H |
0.175 |
|
|
|
11 |
H |
0.177 |
|
|
|
12 |
H |
0.327 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
7.224 |
0.000 |
0.000 |
7.224 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.531 |
0.000 |
0.000 |
y |
0.000 |
-34.453 |
0.000 |
z |
0.000 |
0.000 |
-43.686 |
|
Traceless |
| x | y | z |
x |
-3.462 |
0.000 |
0.000 |
y |
0.000 |
8.656 |
0.000 |
z |
0.000 |
0.000 |
-5.194 |
|
Polar |
3z2-r2 | -10.388 |
x2-y2 | -8.078 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.112 |
0.000 |
0.000 |
y |
0.000 |
10.911 |
0.000 |
z |
0.000 |
0.000 |
5.872 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |